Consider trimethylenemethane below (note: it has four π electrons): (a) Calculate the Huckel MO energy levels. (b) Determine and sketch the corresponding MO wave functions for each energy values. Show that without resorting to the symmetry-based method, it is not possible to obtain all the MO coefficients. (c) Calculate the electron densities of the inner and outer carbons and the relevant bond orders.

Consider trimethylenemethane below (note: it has four π electrons): (a) Calculate the Huckel MO energy levels. (b) Determine and sketch the corresponding MO wave functions for each energy values. Show that without resorting to the symmetry-based method, it is not possible to obtain all the MO coefficients. (c) Calculate the electron densities of the inner and outer carbons and the relevant bond orders.

Principles of Modern Chemistry

8th Edition

ISBN:9781305079113

Author:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Publisher:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Chapter7: Bonding In Organic Molecules

Section: Chapter Questions

Problem 29P: Compare the bonding in formic acid (HCOOH) with that in its conjugate base formate ion (HCOO). Each...

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6. Set up the secular determinant for cyclobutadiene using Huckel approximation (a) solve for the energies ofn molecular orbitals (b) calculate the Er. (c) calculate the delocalization energy (d) T-bond formation energy where 4(a + B) is the n-bond formation energy for two localized n- bond
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Show the secular determinant with x substitution for the compound. Calculate its Huckel Molecular orbital levels, wave function, as well as the electron density and bond orders of all carbons.
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(1) (a) Draw an energy level diagram showing the ground state electronic struc- ture of each of the following diatomics: H₂, N2, O2, F2, and Ne₂. (b) Use the above diagram to predict the bond order of each of these diatomics. (c) Use the same procedure to predict the bond order of C and O