Calculation of the Three π–π* Absorptions of Conjugated Systems by Hückel MO Method
- 1 April 1966
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 39 (4) , 645-650
- https://doi.org/10.1246/bcsj.39.645
Abstract
Correlation relations between the Hückel molecular orbital energies and the absorption wavelengths of the 1La, 1Lb, and 1Bb species of an alternant hydrocarbon are presented. After a small modification, the present relations are applied fairly well to the calculations of the electronic spectra of α-substituted hydrocarbon and N-heterobenzenes. This shows us that the nature of the electronic spectra of these compounds are very similar with those of parent hydrocarbon. On the other band, the calculation for β-substituted derivatives does not give good results, although the agreement between the calculated and observed values is semi-quantitatively satisfactory. This should be attributed to the complicated configuration interaction scheme between the lower excited configurations of the molecule.This publication has 11 references indexed in Scilit:
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