DFT study on the hydrogen bonds of phenol-cyclohexanone and phenol-H 2O2 in the Baeyer-villiger Oxidation

International Journal of Quantum Chemistry

Volumn 109, Issue 3, 2009, Pages 448-458

  Long, Qingping ^a   Ji, Hongbing ^a   Lv, Shushen ^a  

^a SUN YAT SEN UNIVERSITY   (China)

Author keywords

Baeyer Villiger oxidation; DFT study; Hydrogen bond

Indexed keywords

BINDING ENERGY; BINDING SITES; COMPLEXATION; DENSITY FUNCTIONAL THEORY; HYDROGEN; NONMETALS; OXIDATION; PHENOLS; PROBABILITY DENSITY FUNCTION;

ACCEPTOR PROPERTIES; ATOMIC CHARGES; BAEYER-VILLIGER OXIDATION; BASIS SETS; CCSD; CP METHODS; CYCLOHEXANONE; DFT STUDY; ENERGETIC ANALYSES; HYDROGEN BOUNDS; HYDROGEN DONORS; NBO ANALYSIS; NUCLEOPHILIC ATTACKS; OPTIMIZED GEOMETRIES; ORBITAL ENERGIES; POINT ENERGIES;

HYDROGEN BONDS;

EID: 58149216144     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21848     Document Type: Article

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