Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms

Journal of the American Chemical Society

Volumn 128, Issue 51, 2006, Pages 16655-16663

  Skone, Jonathan H ^a   Soudackov, Alexander V ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONICALLY ADIABATIC GROUND STATES; HYDROGEN ATOM TRANSFER; SELF-EXCHANGE REACTIONS; VIBRONIC COUPLING;

ELECTRON TRANSPORT PROPERTIES; GROUND STATE; ISOTOPES; MOLECULAR VIBRATIONS; REACTION KINETICS; THERMOANALYSIS; TOLUENE;

PHENOLS;

BENZYL DERIVATIVE; PHENOL; PHENOL DERIVATIVE; PHENOXY DERIVATIVE; TOLUENE; UNCLASSIFIED DRUG;

ARTICLE; ATOM TRANSFER RADICAL POLYMERIZATION; CALCULATION; DIFFERENTIAL DIAGNOSIS; ELECTRON TRANSPORT; HYDROGEN BOND; MATHEMATICAL COMPUTING; PROTON TRANSPORT; REACTION ANALYSIS; VIBRATION; VIBRONICS; WAVEFORM;

ELECTRONS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; PHENOLS; PROTONS; QUANTUM THEORY; TOLUENE; VIBRATION;

EID: 33845926589     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0656548     Document Type: Article

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