Premium
Theoretical conformational analysis considering solvent effects
Author(s) -
Hofmann HansJörg,
Peinel Gustav,
Weller Thilo
Publication year - 1979
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160217
Subject(s) - supermolecule , formamide , chemistry , computational chemistry , solvent effects , quantum chemical , solvent , chemical physics , molecule , organic chemistry
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.