(a)
Interpretation:
The relative energies of the
Concept introduction:
Hückel theory deals with the conjugated systems. In this theory, the
(b)
Interpretation:
The relative energies of the
Concept introduction:
Hückel theory deals with the conjugated systems. In this theory, the
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Physical Chemistry
- Construct the Hckel determinants for cyclobutadiene and cyclopentadiene. In what ways are they alike? In what ways are they different?arrow_forwardWhat is the bond order for the lowest excited state of H2+ ? From this single result, propose a general statement about unstable diatomic molecules and bond orders.arrow_forwardUsing the Internet, find a Hckel determinant solver and determine the relative energies of the molecular orbitals for a the butadiene molecule, which has four electrons and b the cyclobutadiene molecule, which also has four electrons. Can you explain why cyclobutadiene is labeled with the word antiaromatic?arrow_forward
- What are the energies and angular momenta of the first five energy levels of benzene in the 2-D rotational motion approximation? Use the mass of the electron and a radius of 1.51A to determine I.arrow_forwarda.) Write down for yourself the secular determinant for the hypothetical molecule linear H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -3 eV, what is the total electronic energy in eV? b.) Write down the secular determinant for the hypothetical molecule cyclic H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -2 eV, what is the total electronic energy in eV?arrow_forwardSuppose that a molecular orbital of a heteronuclear diatomic molecule is built from the orbital basis ψA, ψB, and ψC, where ψB and ψC are both on one atom (they can be envisaged as F2s and F2p in HF, for instance). Set up the secular equations for the optimum values of the coefficients and set up the corresponding secular determinant.arrow_forward
- deduce the irreducible representation of 4 chlorine 3p orbitals of PtCl42 - which are perpendicular to the plane of the moleculearrow_forwardCalculate the normalized wavefunctions, charge distribution and bond orders of benzene.arrow_forwardDescribe the [3,3] sigmatographic rearrangement as a simmetry of the orbital.arrow_forward
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