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Theoretical conformational analysis considering solvent effects (1979)

Hofmann, Hans-Jörg ; Peinel, Gustav ; Weller, Thilo

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 16 (1979), S. 379-386

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560160217

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