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|Title:||Effect of methyl group on the LUMO energy of p-benzoquinone: A graphtheoretical analysis from charge-transfer spectra|
|Authors:||Mukherjee, A K|
|Abstract:||The perturbation of the lowest unoccupied molecular orbital (LUMO) energy of p-benzoquinone (pBQ) on substitution of the ring hydrogen atoms by Me- has been calculated by graph-theoretic technique in Huckel molecular orbital (HMO) formalism. Both inductive and hyperconjugative models have been used and it has been observed that both models work well in explaining the trends in charge-transfer transition energies of complexes of hexamethylbenzene with pBQ and three methylated pBQ's. The hyperconjugative model, however, seems to give a better fit to experimental data. Application of graphtheoretic technique helps to compute the perturbational quantities without unnecessarily calculating all the HMO wave functions. The inductive and hyperconjugative HMO parameters of Me- are also obtained in a straightforward way from this analysis.|
|Appears in Collections:||IJC-A Vol.30A(12) [December 1991]|
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