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Solvent effect on the potential surface of the proton transfer in [H 3 NHNH 3 ] +
Author(s) -
Gao Jiali
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480847
Subject(s) - solvation , proton , chemistry , solvent , molecular dynamics , gas phase , chemical physics , quantum , aqueous solution , potential energy surface , acceptor , solvent effects , potential energy , computational chemistry , phase (matter) , thermodynamics , atomic physics , molecule , physics , quantum mechanics , organic chemistry
Statistical mechanics Monte Carlo simulations of the proton transfer in [H 3 NHNH 3 ] + in aqueous solution have been carried out using the combined quantum mechanical and molecular mechanical AM 1/ TIP 3P potential. As in the gas phase, squeezing and stretching motions of the donor–acceptor distance have profound effects on the proton transfer. Solvation increases the activation free energy of the proton transfer by 3 kcal/mol over that in the gas phase. The results suggest that the combined QM / MM potential may be used in models that treat the proton motion quantum mechanically and the solvent dynamics classically. © 1993 John Wiley & Sons, Inc.