Generalized born fragment charge model for solvation effects as a function of reaction coordinate

Susan C. Tucker, Donald G. Truhlar

Research output: Contribution to journalArticle

94 Scopus citations

Abstract

A generalized Born dielectric continuum model is used to calculate the solvation energy of the SN2 reaction Cl- (aq) + CH3Cl(aq) at three points along the reaction path, using fragment charges and gas-phase energies computed by electronic structure calculations at the MP2/6-31G** level. The results are comparable in accuracy to much more difficult computations involving many-body treatments of the solvent.

Original languageEnglish (US)
Pages (from-to)164-170
Number of pages7
JournalChemical Physics Letters
Volume157
Issue number1-2
DOIs
StatePublished - Apr 28 1989

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