Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method

An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Clyq CH Cl a ClCH q Cly reaction and the thermodynamics of the 3 3 Menschutkin reaction have also been investigated. Finally, the conformational behavior of the 1,2-diazene cis]trans isomerization process in water was examined. Comparisons between the results obtained and the available experimental data and previous theoretical computations have been made. Q 1998 John Wiley & Sons, Inc. J Comput Chem 19: 290]299, 1998 Ž .