Effects of Protonation on the Electronic Structure and Spectra of Nitrogen Heterocycles
- 1 May 1959
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 32 (5) , 521-525
- https://doi.org/10.1246/bcsj.32.521
Abstract
The self-consistent electronegativity method has been applied to calculate the electronic structure and spectra of some protonated nitrogen heterocycles. This method may be regarded as an improvement of our method ii which has led to poor agreement with experiment because of the neglect of the inductive displacement in σ-core caused by protonation. The calculated results with the present method, however, are in rather poor agreement with experiment, and it is only a small improvement of the method ii. Comparing the present results with the previous ones obtained with method i and ii, some discussions about the nature of the protonation effect on the electronic structure of these molecules have been given. In addition, formulae which represent the magnitude of inductive effect on each atom as a function of the distance or number of bonds from the protonated atom have been given.This publication has 8 references indexed in Scilit:
- Protonation Effects on the Electronic Spectra of PyrazineBulletin of the Chemical Society of Japan, 1959
- A Theory of the Electronic Spectra of Nitrogen Heterocycles: Azanaphthalenes and AzaanthracenesZeitschrift für Physikalische Chemie, 1958
- Electronic Structure and Spectra of s-TetrazineBulletin of the Chemical Society of Japan, 1958
- Electronic Spectra of Acridine and PhenazineBulletin of the Chemical Society of Japan, 1958
- Electronic Spectra of Quinoline and Isoquinoline and the Mechanism of Fluorescence Quenching in These MoleculesBulletin of the Chemical Society of Japan, 1958
- On the electronic spectra of pyridinium ion: Calculation with electrostatic potential of protonThe Science of Nature, 1958
- Study of formaldehyde by a ‘self-consistent electronegativity’ molecular–orbital methodTransactions of the Faraday Society, 1958
- Electronic Structure and Spectra of Nitrogen HeterocyclesZeitschrift für Physikalische Chemie, 1957