Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water

Journal of Computational Chemistry

Volumn 29, Issue 4, 2008, Pages 514-522

  Gao, Jiali ^a,b   Wong, Kin Yiu ^a   Major, Dan T ^a,c  

^a University of Minnesota   (United States)

^b BARCELONA SUPERCOMPUTING CENTER   (Spain)

^c BAR ILAN UNIVERSITY   (Israel)

Author keywords

Combined QM MM; Kinetic isotope effects; Path integral simulations; PI FEP UM; SwainSchaad exponent

Indexed keywords

ACETATE ION; PATH INTEGRAL SIMULATIONS; PROTON ABSTRACTION;

ETHANE; MOLECULAR MECHANICS; PROTON TRANSFER; REACTION KINETICS;

QUANTUM THEORY;

ACETIC ACID DERIVATIVE; DRUG DERIVATIVE; ETHANE; ION; ISOTOPE; NITROALKANE; NITROETHANE; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; KINETICS;

ACETATES; COMPUTER SIMULATION; ETHANE; IONS; ISOTOPES; KINETICS; NITROPARAFFINS; WATER;

EID: 39049160691     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20810     Document Type: Article

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