An ab initio molecular dynamics study of the S(N)2 reaction Cl-+CH3Br --> CH3Cl+Br- has been performed at the Becke, Lee, Yang, and Parr (BLYP) level of theory by the blue-moon method. The potential energy and the free energy profile along the reaction coordinate have been determined and compared with the available experimental and calculated data. An analysis of the structural parameters along the reaction pathway is presented. Results of impact studies are also reported. It is shown that, depending on impact velocity, recrossing of the barrier can occur. Strong polarization effects are reported
An ab-initio molecular dynamics study of the SN2 reaction Cl- + CH3Br -> CH3Cl + Br- / Simone, Raugei; Gianni, Cardini; Vincenzo, Schettino. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 111:(1999), pp. 10887-10894. [10.1063/1.480490]
An ab-initio molecular dynamics study of the SN2 reaction Cl- + CH3Br -> CH3Cl + Br-
RAUGEI, SIMONE;CARDINI, GIANNI;SCHETTINO, VINCENZO
1999
Abstract
An ab initio molecular dynamics study of the S(N)2 reaction Cl-+CH3Br --> CH3Cl+Br- has been performed at the Becke, Lee, Yang, and Parr (BLYP) level of theory by the blue-moon method. The potential energy and the free energy profile along the reaction coordinate have been determined and compared with the available experimental and calculated data. An analysis of the structural parameters along the reaction pathway is presented. Results of impact studies are also reported. It is shown that, depending on impact velocity, recrossing of the barrier can occur. Strong polarization effects are reported
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