ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
With the empirical atom-atom potential the systems of one and three water molecules surrounding either the lactim or the lactam tautomer of 2-oxopyridine are simulated at temperatures of 198, 248, 298, and 348 K, using Monte Carlo techniques. The results show that the lactam form of the molecule is more stabilized by the water molecules than the lactim form by about 17-29 kJ/mol (4-7 kcal/mol), thus remaining in accordance with the conclusions inferred from experimental evidence.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560200732
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