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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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Official URL: http://dx.doi.org/10.1016/0022-2860(78)87275-5


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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