A MO treatment of solvent influence on the amide group rotation in 1-methylnicotinamides
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Published:1985
Issue:11
Volume:50
Page:2438-2442
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ISSN:0010-0765
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Container-title:Collection of Czechoslovak Chemical Communications
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language:en
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Short-container-title:Collect. Czech. Chem. Commun.
Author:
Hofmann Hans-Jörg,Bartzsch Christine,Weiss Cornelius,Kuthan Josef
Abstract
Using the Huron-Claverie solvation model the conformations of 1-methyl-1,4-dihydronicotinamide (II) and corresponding quaternary ion III have been investigated by the semiempirical NDDO method. The calculated data show that anti-conformers IIb and IIIb should be more stabilized by polar solvents than syn-conformers IIa and IIIa, respectively, mainly due to electrostatic contributions within solvation energy.
Publisher
Institute of Organic Chemistry & Biochemistry
Subject
General Chemistry
Cited by
1 articles.
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