Primary semiclassical kinetic hydrogen isotope effects in identity carbon-to-carbon proton- and hydride-transfer reactions, an ab initio and DFT computational study

Journal of Organic Chemistry

Volumn 71, Issue 16, 2006, Pages 5959-5968

  Gronert, Scott ^a   Keeffe, James R ^a  

^a SAN FRANCISCO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICALS; COMPUTER SIMULATION; ELECTRON TUNNELING; ENTHALPY; GEOMETRY; HYDRIDES; ISOTOPES; REACTION KINETICS;

HYDRIDE SHIFT; HYDRIDE TRANSFER; KINETIC ISOTOPE EFFECT (KIE); PROTON-TRANSFER REACTION;

HYDROGEN;

CARBON; HYDRIDE; HYDROGEN; PROTON; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY TRANSFER; ENTHALPY; KINETIC ISOTOPE EFFECT; MOLECULAR DYNAMICS; PROTON TRANSPORT;

EID: 33746891931     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0606296     Document Type: Article

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