A Functional Representation of the Potential Energy Surface of Non-Identical SN2 Reaction: F- ... CH3Cl → FCH3 ... Cl-

Jung Sup Kim, Young Hun Kim, Kyoung Tai No, Jong Myung Lee

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Abstract

The potential energy surface (PES) of the non-identical SN2 reactions, F +CH3Cl→FCH3+CI- and (H2O)F-+ CH3Cl→FCH3+Cl- (H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F-+CH3Cl→FCH3+Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

Original languageEnglish
Pages (from-to)1073-1079
Number of pages7
JournalBulletin of the Korean Chemical Society
Volume19
Issue number10
Publication statusPublished - 1998 Oct 20

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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