The concept of density functional theory based descriptors and itsrelationwith the reactivity of molecular systems: A semi-quantitative study

International Journal of Molecular Sciences

Volumn 3, Issue 4, 2002, Pages 324-337

  Chandrakumar, K R S ^a   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

Density Functional Theory; Fukui Function; Hard Soft Acid Base principle; Reactivity Descriptors

Indexed keywords

HALIDE; HALOGEN; LEWIS ACID; OXIDE;

AB INITIO CALCULATION; ACID BASE BALANCE; ARTICLE; ATOM; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; HARDNESS; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR MODEL; QUANTITATIVE ANALYSIS;

EID: 0012213194     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i3040324     Document Type: Article

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