Solvent effects on an SN2 reaction profile

Maurizio Cossi, Carlo Adamo, Vincenzo Barone

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)1-7
Number of pages7
JournalChemical Physics Letters
Volume297
Issue number1-2
DOIs
Publication statusPublished - 20 Nov 1998
Externally publishedYes

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