Near ab initio quality molecular electrostatic potential maps using hybridization displacement charges at PM3 level and effects of geometrical changes in amino groups

International Journal of Quantum Chemistry

Volumn 82, Issue 6, 2001, Pages 299-312

  Singh, A K ^a   Kushwaha, P S ^a   Mishra, P C ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Amino group; Hybridization displacement charge; Molecular electrostatic potential; PM3 method; Reactivity

Indexed keywords

AMINES; ELECTRONIC STRUCTURE; GROUND STATE; HYDROGEN BONDS; MOLECULAR DYNAMICS;

HYBRIDIZATION DISPLACEMENT CHARGES (HDC); MOLECULAR ELECTROSTATIC POTENTIALS (MEP);

MOLECULAR STRUCTURE;

EID: 0035810561     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.1045     Document Type: Article

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