期刊
CHEMICAL PHYSICS LETTERS
卷 348, 期 3-4, 页码 350-356出版社
ELSEVIER
DOI: 10.1016/S0009-2614(01)01131-9
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yThe 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. (C) 2001 Published by Elsevier Science B.V.
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