Molecular orbital studies on nicotinic acid, nicotinamide and related compounds

Kulkarni, GV and Ray, Arabinda and Patel, CC (1978) Molecular orbital studies on nicotinic acid, nicotinamide and related compounds. In: Journal of Molecular Structure, 49 (2). 373-382 .

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Abstract

Electronic structures of nicotinic, isonicotinic and 2-picolinic acids and their amides have been investigated, using the variable-? Pariser-Parr-Pople (PPP), iterative extended Hückel and MINDO/2 methods. In addition, PPP and MINDO/2 treatments have also been applied to 3-acetylpyridine and protonated nicotinamide. Based on these calculations, dipole moments, electronic transitions, chemical and biological activity are discussed. Comparison is made with experimental results where available.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	29 Sep 2010 11:31
Last Modified:	29 Sep 2010 11:31
URI:	http://eprints.iisc.ac.in/id/eprint/32504

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