DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

Journal of Molecular Modeling

Volumn 13, Issue 1, 2007, Pages 147-153

  Wang, Hengliang ^a   Wang, Xueye ^a   Wang, Hanlu ^a   Wang, Ling ^a   Liu, Aihong ^a  

^a XIANGTAN UNIVERSITY   (China)

Author keywords

Bipyrazole; Corrosion inhibitors; Density functional theory (DFT); Fukui function; Softness indices

Indexed keywords

4 [BIS(3,5 DIMETHYLPYRAZOL 1 YLMETHYL)AMINO]BUTAN 1 OL; 4 [BIS[(3,5 DIMETHYL 1H PYRAZOLYL 1 YL)METHYL]AMINO]PHENOL; BIPYRAZOLE DERIVATIVE; CHEMICAL COMPOUND; ETHYL 4 [BIS(3,5 DIMETHYL 1H PYRAZOL 1 YLMETHYL)ANIMOBENZOATE]; N,N BIS[(3,5 DIMETHYL 1H PYRAZOL 1 YL)METHYL]ANILINE; N1,N1 BIS[(3,5 DIMETHYL 1H PYRAZOL 1 YL)METHYL] N4,N4 DIMETHYL 1,4 BENZENEDIAMINE; ORGANIC COMPOUND; UNCLASSIFIED DRUG;

ANALYTICAL PARAMETERS; ARTICLE; ATOM; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; CORROSION; DATA ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ELECTRON TRANSPORT; HARDNESS; MATHEMATICAL COMPUTING; PHYSICAL CAPACITY; PRIORITY JOURNAL; RELIABILITY; STRUCTURE ANALYSIS;

BINDING SITES; CHEMISTRY, PHARMACEUTICAL; CORROSION; DRUG DESIGN; ELECTRONS; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; PROTEIN CONFORMATION; PYRAZOLES; THERMODYNAMICS;

EID: 37849189540     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-006-0135-x     Document Type: Article

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