Quantum chemical calculations with the inclusion of nonspecific and specific solvation: Asymmetric transfer hydrogenation with bifunctional ruthenium catalysts

Journal of the American Chemical Society

Volumn 135, Issue 7, 2013, Pages 2604-2619

  Dub, Pavel A ^a   Ikariya, Takao ^a  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDO COMPLEXES; AMINE GROUPS; ASYMMETRIC TRANSFER HYDROGENATION; BI-FUNCTIONAL; CONTACT ION PAIRS; GASPHASE; HYDRIDE TRANSFERS; PROTIC SOLVENTS; PROTON SOURCE; QUANTUM CHEMICAL CALCULATIONS; RU COMPLEXES; RUTHENIUM CATALYSTS; RUTHENIUM COMPLEXES; SOLVATION EFFECT; SOLVATION MODELS; SPECIFIC SOLVATION; SUPER MOLECULES; TRANSITION STATE;

BENZENE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; HYDROGENATION; IONS; KETONES; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION INTERMEDIATES; RUTHENIUM; RUTHENIUM COMPOUNDS; SOLVATION; STEREOCHEMISTRY;

PH;

AMINE; KETONE DERIVATIVE; RUTHENIUM COMPLEX; SOLVENT;

ARTICLE; ASYMMETRIC CATALYSIS; ASYMMETRIC TRANSFER HYDROGENATION; CALCULATION; CATALYST; CHEMICAL REACTION; CHIRALITY; DENSITY FUNCTIONAL THEORY; ENANTIOSELECTIVITY; GAS; HYDROGEN BOND; HYDROGENATION; MOLECULAR STABILITY; PHASE TRANSITION; PROTON TRANSPORT; QUANTUM CHEMISTRY; REACTION ANALYSIS; SOLVATION;

EID: 84874091048     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3097674     Document Type: Article

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