Abstract
The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl-+CH3Cl → ClCH3+Cl- SN2 reaction. Both geometry relaxation and harmonic vibrational energies have been considered, applying a recent algorithm for the analytical evaluation of second energy derivatives in solution. The results at the density functional level, using a recently proposed hybrid density functional, agree well with high-level post-Hartree-Fock calculations and with experimental data.
Original language | English |
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Pages (from-to) | 1-7 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 297 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 20 Nov 1998 |
Externally published | Yes |