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Computational study on the interaction of water with 2- and 3-hydroxypyridine and the corresponding pyridones

✍ Scribed by Gianfranco La Manna; Eduardo Venuti

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
752 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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.

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