Organic Chemistry: Structure and Function
8th Edition
ISBN: 9781319079451
Author: K. Peter C. Vollhardt, Neil E. Schore
Publisher: W. H. Freeman
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Chapter 1.7, Problem 1.15TIY
Interpretation Introduction
Interpretation:Themolecular orbital and energy-splitting diagram for the bonding in
Concept Introduction:Molecular orbital theory explained the bonding, magnetic and spectral properties of molecule. It is based on the formation of molecular orbitals by the combination of atomic orbitals. On the basis of energy and stability these molecular orbitals can be further classified in three types:
- Bonding molecular orbitals (BMO): They have lesser energy than atomic orbital therefore more stable compare to atomic orbital.
- Antibonding molecular orbitals (ABMO): They have higher energy than atomic orbital therefore less stable compare to atomic orbital.
- Non-bonding molecular orbitals (NBMO): They have same energy as atomic orbital.
Molecular orbital diagrams represents the distribution of electrons in different molecular orbitals in increasing order of their energy. Hence lower energy molecular orbitals occupy first then only electron moves in higher energy orbitals.
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Draw the molecular orbital energy diagram (like we did in class, not the fancy general chemistry diagrams) for the bond between the nitrogen atom labeled a and the carbon atom labeled b in the following molecule. Clearly indicate which atomic orbitals are interacting, which resulting orbital the electrons are in, and label HOMO, LUMO, bonding and antibonding orbitals, and sigma (o), sigma* (o*), pi (n), and pi* (7*) where appropriate.
Apply the Hückel approximation on the conjugated molecule, 1,3,5 – hexatriene, C6H8 to carry the following tasks:
(a) Set up the secular determinant
(b) Solve the secular determinant to obtain the roots (E1, E2, …).
(c) Draw the Hückel molecular orbital (MO) energy diagram and identify the frontier orbitals (HOMO and LUMO)
(d) Write the electron configuration based on the Hückel molecular orbitals
(e) Calculate the pi electronic energy, Epi
(f) Calculate the pi-bond formation energy, Ebf
(g) What is the lowest excitation energy?
a.) Give the bond order of Li2 ,Be2 ,C2
b.) Give the ground state electron configurations ofCO,NO ,CN- .The gerade and ungerade designation is technically not appropriate for heteronuclear diatomics, but rather use the "*" after S or P to represent antibonding. Still, S would stand for σ. Let P represent a pair of π MO's. Enclose each MO in parenthesis followed by the number of electrons in that MO, e.g., the entry (1S*)2 would represent 1σ* 2.
Chapter 1 Solutions
Organic Chemistry: Structure and Function
Ch. 1.3 - Prob. 1.1ECh. 1.3 - Prob. 1.2ECh. 1.3 - Prob. 1.3ECh. 1.3 - Prob. 1.4ECh. 1.3 - Prob. 1.5ECh. 1.4 - Prob. 1.6ECh. 1.4 - Prob. 1.8TIYCh. 1.5 - Prob. 1.9ECh. 1.5 - Prob. 1.11TIYCh. 1.6 - Prob. 1.12E
Ch. 1.6 - Prob. 1.13ECh. 1.7 - Prob. 1.15TIYCh. 1.8 - Prob. 1.16ECh. 1.8 - Prob. 1.18TIYCh. 1.9 - Prob. 1.19ECh. 1.9 - Prob. 1.20ECh. 1.9 - Prob. 1.21ECh. 1.9 - Prob. 1.22ECh. 1 - Prob. 25PCh. 1 - Prob. 26PCh. 1 - Prob. 27PCh. 1 - Prob. 28PCh. 1 - Prob. 29PCh. 1 - Prob. 30PCh. 1 - Prob. 31PCh. 1 - Prob. 32PCh. 1 - Prob. 33PCh. 1 - Prob. 34PCh. 1 - Prob. 35PCh. 1 - Prob. 36PCh. 1 - Prob. 37PCh. 1 - Prob. 38PCh. 1 - Prob. 39PCh. 1 - Prob. 40PCh. 1 - Prob. 41PCh. 1 - Prob. 42PCh. 1 - Prob. 43PCh. 1 - Prob. 44PCh. 1 - Prob. 45PCh. 1 - Prob. 46PCh. 1 - Prob. 47PCh. 1 - Prob. 48PCh. 1 - Prob. 49PCh. 1 - Prob. 50PCh. 1 - Prob. 51PCh. 1 - Prob. 52PCh. 1 - Prob. 53PCh. 1 - Prob. 54PCh. 1 - Prob. 55PCh. 1 - Prob. 56PCh. 1 - Prob. 57PCh. 1 - Prob. 58P
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Quantum Molecular Orbital Theory (PChem Lecture: LCAO and gerade ungerade orbitals); Author: Prof Melko;https://www.youtube.com/watch?v=l59CGEstSGU;License: Standard YouTube License, CC-BY