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Molecular orbital studies on some 4-substituted pyridine N-oxides and 4-nitroquinoline N-oxide

Kulkarni, GV and Ray, Arabinda (1981) Molecular orbital studies on some 4-substituted pyridine N-oxides and 4-nitroquinoline N-oxide. In: Journal of Molecular Structure, 71 (Febrau). pp. 253-262.

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Abstract

The electronic structures of a series of 4-substituted pyridine N-oxides and 4-nitroquinoline N-oxide are investigated using the simple Pariser-Parr-Pople (PPP), a modified PPP, IEH and MINDO/2 methods. The electronic absorption band maxima and dipole moments are calculated and compared with experimental values. The photoelectron spectra of these compounds are assigned. The nature of the N-oxide group is characterized using the orbital population distributions. The antifungal activity exhibited by some of these compounds is discussed in terms of the nucleophilic frontier electron densities, superdelocalizabilities and electron acceptor properties. The effect of the electron releasing as well as the electron withdrawing substituents on the physico-chemical properties is explained.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 23 Dec 2009 09:12
Last Modified: 19 Sep 2010 05:47
URI: http://eprints.iisc.ernet.in/id/eprint/23856

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