Molecular orbital studies on nicotinic acid,nicotinamide and related compounds |
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| Authors: | G.V. Kulkarni Arabinda Ray C.C. Patel |
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| Affiliation: | Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore-560012 India |
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| Abstract: | ![]()
Electronic structures of nicotinic, isonicotinic and 2-picolinic acids and their amides have been investigated, using the variable-α 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. |
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