A molecular orbital study of the conformational properties of nicotinamides

Calculations carried out by the quantum-mechanical PCILO method indicate that the stable conformation of nicotinamide corresponds to a torsion of about 30° of the amide group with respect to the pyridine ring but that in 1,4-dihydronicotinamide the two groups are coplanar. In the nucleoside of the r...

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Published inBiochemical and biophysical research communications Vol. 44; no. 5; pp. 1131 - 1134
Main Authors Coubeils, J.L., Pullman, B., Courrière, Ph
Format Journal Article
LanguageEnglish
Published United States Elsevier Inc 01.09.1971
Subjects
Chemical Phenomena
Chemistry, Physical
Methylation
Models, Chemical
Models, Structural
Niacinamide
Oxidation-Reduction
Ribonucleosides
Thermodynamics
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Summary:Calculations carried out by the quantum-mechanical PCILO method indicate that the stable conformation of nicotinamide corresponds to a torsion of about 30° of the amide group with respect to the pyridine ring but that in 1,4-dihydronicotinamide the two groups are coplanar. In the nucleoside of the reduced form the calculations predict a preferred syn orientation of the sugar with respect to the base. These results are in excellent agreement with available X-ray and RMN data.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:0006-291X
1090-2104
DOI:10.1016/S0006-291X(71)80203-6