The mechanism of double proton transfer in dimers of uracil and 2-thiouracil - The reaction force perspective

Journal of Computational Chemistry

Volumn 30, Issue 3, 2009, Pages 389-398

  Lamsabhi, A L Mokhtar ^a   Mó, Otilia ^a   Gutiérrez Oliva, Soledad ^b   Pérez, Patricia ^c   Toro LABBÉ, Alejandro ^b   Yáñez, Manuel ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

^c UNIVERSIDAD ANDRÉS BELLO   (Chile)

Author keywords

2 thiouracil dimers; Density functional theory; Double proton transfer; Electronic flux; Reaction force; Uracil dimers

Indexed keywords

CHARGE TRANSFER; COHERENT LIGHT; DENSITY FUNCTIONAL THEORY; DIMERS; HYDROGEN; HYDROGEN BONDS; ION EXCHANGE; MONOMERS; OLIGOMERS; PROGRAMMING THEORY; PROTONS;

2-THIOURACIL DIMERS; DOUBLE PROTON TRANSFER; ELECTRONIC FLUX; REACTION FORCE; URACIL DIMERS;

PROTON TRANSFER;

DRUG DERIVATIVE; PROTON; THIOURACIL; URACIL;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; HYDROGEN BOND; QUANTUM THEORY; VIBRATION;

COMPUTER SIMULATION; DIMERIZATION; HYDROGEN BONDING; MODELS, CHEMICAL; PROTONS; QUANTUM THEORY; THIOURACIL; URACIL; VIBRATION;

EID: 59849091561     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21064     Document Type: Article

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