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Theoretical conformational analysis considering solvent effects

✍ Scribed by Hans-Jörg Hofmann; Gustav Peinel; Thilo Weller

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
423 KB
Volume
16
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The conformational structure of some biologically important compounds (formamide, 1‐methyl‐1,4‐dihydronicotinamide, and chlorocholine) was examined using quantum‐chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure.

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