Electrostatic calculation of the substituent effect: An efficient test on isolated molecules

Chemistry - A European Journal

Volumn 9, Issue 19, 2003, Pages 4718-4723

  Exner, Otto ^b   Böhm, Stanislav ^a  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Density functional calculations; Dipole moments; Inductive effects; Substituent effects

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; PERMITTIVITY; PROBABILITY DENSITY FUNCTION;

ACID BASE PROPERTIES;

ELECTROSTATICS;

BICYCLO COMPOUND; OCTANE;

ACCURACY; ACIDITY; ALKALINITY; ARTICLE; CALCULATION; DIPOLE; ELECTRON; ENERGY; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MODEL; MOLECULAR INTERACTION;

EID: 0142119418     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200304807     Document Type: Article

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