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Effect of water on the tautomeric equilibrium of 2‐oxopyridine. A Monte Carlo simulation study
Author(s) -
Danilov Victor I.,
Kwiatkowski Józef S.,
Lesyng Bogdan,
Poltev Valery I.
Publication year - 1981
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.560200732
Subject(s) - tautomer , monte carlo method , molecule , computational chemistry , chemistry , lactam , atom (system on chip) , thermodynamics , stereochemistry , physics , organic chemistry , computer science , mathematics , statistics , embedded system
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.