Density functional theory analysis of dimethylphosphate hydrolysis: Effect of solvation and nucleophile variation

Journal of Molecular Structure: THEOCHEM

Volumn 713, Issue 1-3, 2005, Pages 1-5

  Imhof, Petra ^a   Fischer, Stefan ^a   Krämer, Roland ^a   Smith, Jeremy C ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Density functional theory; Hydrolysis; Neutral water molecule

Indexed keywords

HYDROXIDE; ION; OXYGEN; PHOSPHATE; PHOSPHORIC ACID DIMETHYL ESTER; PHOSPHORUS; PROTON; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL BOND; CHEMICAL MODEL; DENSITY FUNCTIONAL THEORY; GAS; HYDROLYSIS; MOLECULE; PROTON TRANSPORT; SOLVATION; VACUUM;

EID: 10644246878     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.028     Document Type: Article

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