Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N′-(2- oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model

Journal of Computational Chemistry

Volumn 29, Issue 8, 2008, Pages 1222-1232

  Wu, Yong ^a,b   Jin, Lu ^a   Xue, Ying ^a   Xie, Dai Qian ^c   Kim, Chan Kyung ^b   Guo, Yong ^a   Yan, Guo Sen ^a  

^a SICHUAN UNIVERSITY   (China)

^b Inha University   (South Korea)

^c NANJING UNIVERSITY   (China)

Author keywords

B3LYP; Cluster continuum method; Hydrolysis; N,N dimethyl N (2 oxo 1, 2 dihydro pyrimidinyl)formamidine; Self consistent reaction field; Water assisted mechanism

Indexed keywords

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; DRUG PRODUCTS; HYDROLYSIS; PROTON TRANSFER; SOLUTIONS;

ANTIVIRUS DRUGS; CLUSTER-CONTINUUM METHOD; NUCLEOPHILIC ATTACK; WATER-ASSISTED MECHANISM;

AROMATIC COMPOUNDS;

EID: 42649137866     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20883     Document Type: Article

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