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Computational study on the interaction of water with 2‐ and 3‐hydroxypyridine and the corresponding pyridones
Author(s) -
La Manna Gianfranco,
Venuti Eduardo
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030419
Subject(s) - tautomer , transferability , solvation , molecule , chemistry , computational chemistry , ab initio , computation , root mean square , monte carlo method , thermodynamics , statistical physics , physics , mathematics , quantum mechanics , stereochemistry , algorithm , organic chemistry , statistics , logit
SCF – MO – LCAO ab‐initio computations were carried out for the four tautomers 2‐pyridone, 2‐hydroxypyridine, 3‐pyridone, and 3‐hydroxypyridine interacting with a water molecule placed at different positions and orientations around each of them. The computed interaction energies were fitted by an analytical potential consisting of a 6–12 Lennard‐Jones term plus a Coulombic one. The root‐mean‐square deviation of the fit is 2.5 kJ/mol. We report isoenergy contour maps for some important cross sections and obtain a qualitative trend of the solvation entropy, in agreement with available experimental data. The obtained potentials were used for Monte Carlo simulation of four clusters consisting of a tautomer molecule as solute and 50 water molecules, at 300 K. The problem of the transferability of fitting constants is also examined.