The McClelland approximation and the distribution of π-electron molecular orbital energy levels

Autor:	Gutman Ivan
Jazyk:	angličtina
Rok vydání:	2007
Předmět:	total π-electron energy mcclelland formula hückel molecular orbital theory Chemistry QD1-999
Zdroj:	Journal of the Serbian Chemical Society, Vol 72, Iss 10, Pp 967-973 (2007)
Druh dokumentu:	article
ISSN:	0352-5139 1820-7421
DOI:	10.2298/JSC0710967G
Popis:	The total π-electron energy E of a conjugated hydrocarbon with n carbon atoms and m carbon-carbon bonds can be approximately calculated by means of the McClelland formula E ≈ g 2mn, where g is an empirical fitting constant, g ≈ 0.9. It was claimed that the good quality of the McClelland approximation is a consequence of the fact that the π-electron molecular orbital energy levels are distributed in a nearly uniform manner. It will now be shown that the McClelland approximation does not depend on the nature of the distribution of energy levels, i.e., that it is compatible with a large variety of such distributions. .
Databáze:	Directory of Open Access Journals
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