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Computational study on the interaction of water with 2- and 3-hydroxypyridine and the corresponding pyridones
Authors:Gianfranco La Manna  Eduardo Venuti
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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