DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

Journal of Computational Chemistry

Volumn 26, Issue 10, 2005, Pages 994-1005

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

^a China   (China)

^b Inha University   (South Korea)

^c NANJING UNIVERSITY   (China)

Author keywords

2 amino 2 imidazoline; 2 amino 2 oxazoline; 2 amino 2 thiazoline; Monte Carlo simulation; Proton transfer; Solvent effect

Indexed keywords

AROMATIC COMPOUNDS; COMPUTER SIMULATION; FREE ENERGY; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; PROTONS; SOLVENTS; SYNTHESIS (CHEMICAL); WATER;

2-AMINO-2-IMIDAZOLINE; 2-AMINO-2-OXAZOLINE; 2-AMINO-2-THIAZOLINE; PROTON TRANSFER; SOLVENT EFFECTS;

CHARGE TRANSFER;

EID: 23144466080     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20243     Document Type: Article

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