Transition-state optimization by the free energy gradient method : Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)350-356
Journal / PublicationChemical Physics Letters
Volume348
Issue number3-4
Publication statusPublished - 9 Nov 2001
Externally publishedYes

Abstract

The transition state (TS) for the Menshutkin reaction H3N+CH3Cl→H3NCH3 ++Cl- in aqueous solution was located on the free energy surface (FES) by the free energy gradient (FEG) method. The solute-solvent system was described by a hybrid quantum mechanical and molecular mechanical (QM/MM) method. The reaction path in water was found to deviate largely from that in the gas phase. It was concluded that, in such a reaction including charge separation, TS structure optimization on an FES is inevitable for obtaining valid information about a TS in solution.

Citation Format(s)

Transition-state optimization by the free energy gradient method : Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride. / Hirao, Hajime; Nagae, Yukihiko; Nagaoka, Masataka.

In: Chemical Physics Letters, Vol. 348, No. 3-4, 09.11.2001, p. 350-356.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review