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:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560200732
Permalink