(a) Interpretation: The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined. Concept Introduction: The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Question

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Answer 1

Question

Formula Formula Bond dissociation energy (BDE) is the energy required to break a bond, making it an endothermic process. BDE is calculated for a particular bond and therefore consists of fragments such as radicals since it undergoes homolytic bond cleavage. For the homolysis of a X-Y molecule, the energy of bond dissociation is calculated as the difference in the total enthalpy of formation for the reactants and products. X-Y → X + Y BDE = Δ H f X + Δ H f Y – Δ H f X-Y where, ΔHf is the heat of formation.

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.

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Students have asked these similar questions

The potential energy of a CH3 group in ethane as it is rotated around the C-C bond can be written V= 1/2V0(1 +cos φ), where φ is the azimuthal angle as shown and V0 = 11.6 kJ mol-1. (a) What is the change in potential energy between the trans and fully eclipsed conformations? (b) Show that for smal lvariations in angle, the torsional (twisting) motion around the C-C bond can be expected to be that of a harmonic oscillator. (d) Estimate the vibrational frequency of this torsional oscil lation.

Calculate the index of hydrogen deficiency of cyclohexene, C6H10, and account for this deficiency by reference to its structural formula.

Identify the two geometric isomers of stilbene, C6H5CH=CHC6H5 from their λmax values, 294 nm and 278 nm

Answer 2

Question

Formula Formula Bond dissociation energy (BDE) is the energy required to break a bond, making it an endothermic process. BDE is calculated for a particular bond and therefore consists of fragments such as radicals since it undergoes homolytic bond cleavage. For the homolysis of a X-Y molecule, the energy of bond dissociation is calculated as the difference in the total enthalpy of formation for the reactants and products. X-Y → X + Y BDE = Δ H f X + Δ H f Y – Δ H f X-Y where, ΔHf is the heat of formation.

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.

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Subscribe now to access step-by-step solutions to millions of textbook problems written by subject matter experts!

Answer 3

Question

Formula Formula Bond dissociation energy (BDE) is the energy required to break a bond, making it an endothermic process. BDE is calculated for a particular bond and therefore consists of fragments such as radicals since it undergoes homolytic bond cleavage. For the homolysis of a X-Y molecule, the energy of bond dissociation is calculated as the difference in the total enthalpy of formation for the reactants and products. X-Y → X + Y BDE = Δ H f X + Δ H f Y – Δ H f X-Y where, ΔHf is the heat of formation.

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.

Want to see more full solutions like this?

Subscribe now to access step-by-step solutions to millions of textbook problems written by subject matter experts!

Answer 4

Question

Formula Formula Bond dissociation energy (BDE) is the energy required to break a bond, making it an endothermic process. BDE is calculated for a particular bond and therefore consists of fragments such as radicals since it undergoes homolytic bond cleavage. For the homolysis of a X-Y molecule, the energy of bond dissociation is calculated as the difference in the total enthalpy of formation for the reactants and products. X-Y → X + Y BDE = Δ H f X + Δ H f Y – Δ H f X-Y where, ΔHf is the heat of formation.

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.

Want to see more full solutions like this?

Subscribe now to access step-by-step solutions to millions of textbook problems written by subject matter experts!

Answer 5

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.

Answer 6

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Answer 7

Chapter 8, Problem 1Q

Interpretation Introduction

(a)

Interpretation:

The computional chemistry method from MM or QM used to compare the heat of formation of isomeric structures needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Answer 8

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Answer 9

Expert Solution

Answer 10

Expert Solution

Answer 11

Expert Solution

Answer 12

Explanation of Solution

The quantum mechanics method is based on the solution of the Schrodinger wave equation which is represented as follows:

H ^ ψ=Eψ

Here, H ^ is the Hamiltonian operator that describes the kinetic energies and the electrostatic forces of interactions between the nucleus and electrons. Also E is the energy of the system and ψ is wavefunction. The following assumptions are made during the calculation of the wave equation.

The nucleus is assumed to be stationary with respect to the electron.
The movement of electrons is independent of each other. The single electron can affect the average electric field due to its motion.
The molecular orbital is made by a linear combination of the atomic orbitals.

The molecular mechanics method is used to compare the energies of conformers but not for the isomeric compounds which are not conformers. The method is not reliable for comparison of the energies of isomers but this can be well explained by the quantum mechanical methods.

Thus, QM or quantum mechanics method is used to compare the heat of formation of isomeric structures.

Answer 13

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Answer 14

Interpretation Introduction

(b)

Interpretation:

The computional chemistry method from MM or QM used to determine the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Answer 15

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics.

Answer 16

Expert Solution

Answer 17

Expert Solution

Answer 18

Expert Solution

Answer 19

Explanation of Solution

The best computational method can be determined by analyzing the question. If the optimum or lowest energy structure of organic molecules needs to be determined, it can be best determined by using molecular mechanics. The exact value of bond angles, bond lengths and interatomic distances can be determined using this method. A molecular mechanics method can be used to calculate the values more efficiently.

Thus, the difference in energy between the diaxial and diequitorial cis-1,3-dimethylcyclohexane is determine by MM or molecular mechanics method.

Answer 20

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Answer 21

Interpretation Introduction

(c)

Interpretation:

The computional chemistry method from MM or QM used to determine the highest occupied molecular orbital needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Answer 22

Expert Solution

Answer to Problem 1Q

QM or quantum mechanics method.

Answer 23

Expert Solution

Answer 24

Expert Solution

Answer 25

Expert Solution

Answer 26

Explanation of Solution

The electronic behavior of atoms and molecules can be described by quantum mechanical methods. On the other hand, the molecular mechanics is used to calculate the bond formation and bond dissociation energies. The highest molecualr orbital can be determined by studying the electronic behavior thus, QM or quantum mechanics method is used here.

Answer 27

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Answer 28

Interpretation Introduction

(d)

Interpretation:

The computional chemistry method from MM or QM used to determine the charge distribution of the intermediate of reaction needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Answer 29

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Answer 30

Expert Solution

Answer 31

Expert Solution

Answer 32

Expert Solution

Answer 33

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in anghle and electronic charge interactions.

Molecular mechanics method can be used in the study of large systems like trans membtrane proteins. It cannot be used to simulate the chemical reactions as, it cannot handle breaking and formation of the chemical bonds. Thus, the charge distribution of the intermediate of reaction is measured by MM or molecular mechanics method.

Answer 34

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.

Answer 35

Interpretation Introduction

(e)

Interpretation:

The computional chemistry method from MM or QM used to determine the lowest energy conformation of cyclodecane needs to be determined.

Concept Introduction:

The branch of chemistry uses result of theoretical chemistry incorportaed into efficient computer programmed in order to calculate properties and structure of the molecule is said to be computational chemistry.

Answer 36

Expert Solution

Answer to Problem 1Q

MM or molecular mechanics method.

Answer 37

Expert Solution

Answer 38

Expert Solution

Answer 39

Expert Solution

Answer 40

Explanation of Solution

In the molecular mechanics method, the molecule is treated as made up of balls (atoms) and springs (bonds). Here, springs connects the balls. The total energy of molecule is known as strain energy and it is sum of the energy contributed due to stetching, strain in angle and electronic charge interactions. Thus, the lowest energy conformation of cyclodecane can be determined using the MM or molecular mechanics method.