SOLVENT EFFECTS ON AN S(N)2 REACTION PROFILE

The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl-+ CH3Cl--> CICH3 + Cl- S(N)2 react ion. Both geometry relaxation and harmonic vibrational energies have b een considered, applying a recent algorithm for the analytical evaluat ion of second energy derivatives in solution. The results at the densi ty functional level, using a recently proposed hybrid density function al, agree well with high-level post-Hartree-Fock calculations and with experimental data. (C) 1998 Elsevier Science B.V. All rights reserved .