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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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|
|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|
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