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Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions

✍ Scribed by William L. Jorgensen; Toan B. Nguyen

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
966 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

Intermolecular potential functions have been developed for use in computer simulations of substituted benzenes. Previously reported optimized potentials for liquid simulations (OPLS) for benzene and organic functional groups were merged and tested by computing free energies of hydration for toluene, p-xylene, phenol, anisole, benzonitrile, p-cresol, hydroquinone, and p-dicyanobenzene. The calculations featured Monte Carlo simulations at 25Β°C and 1 atm with statistical perturbation theory. The average difference between the computed results and experimental data for the absolute free energies of hydration is 0.5 kcal/mol. The AM1-SM2 method is also found to perform well in predicting the free energies of hydration for the substituted benzenes. In addition, the Monte Carlo simulations provided details on the hydration of the substituted benzenes, in particular for the solute-water hydrogen bonding.

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