SOLVATION EFFECTS ON REACTION PROFILES BY THE POLARIZABLE CONTINUUM MODEL COUPLED WITH THE GAUSSIAN DENSITY-FUNCTIONAL METHOD

Arm efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code ca lled deMon. Solvation free energies of representative compounds have b een calculated as a preliminary test. The hydration effects on the rea ction profile of the Cl- + CH3Cl --> ClCH3 + Cl- reaction and the ther modynamics of the Menschutkin reaction have also been investigated. Fi nally, the conformational behavior of the 1,2-diazene cis-trans isomer ization process in water was examined. Comparisons between the results obtained and the available experimental data and previous theoretical computations have been made. (C) 1998 John Wiley & Sons, Inc.