An ab initio MO study of conformation structure of nicotinamide and its derivatives
1983 ◽
Vol 48
(7)
◽
pp. 1842-1853
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Keyword(s):
Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.
1996 ◽
Vol 388
(1-3)
◽
pp. 201-208
Keyword(s):
1994 ◽
Vol 311
◽
pp. 205-210
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2000 ◽
Vol 104
(46)
◽
pp. 10807-10811
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Keyword(s):
1983 ◽
Vol 104
(3-4)
◽
pp. 489-494
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Keyword(s):
2007 ◽
Vol 77
(10)
◽
pp. 1780-1786
Keyword(s):
1985 ◽
Vol 126
◽
pp. 291-304
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