Correlation between the molecular structure and the inhibiting effect of some benzimidazole derivatives

Materials Chemistry and Physics

Volumn 136, Issue 1, 2012, Pages 59-65

  Niamien, P M ^a   Essy, F K ^a   Trokourey, A ^a   Yapi, A ^a   Aka, H K ^a   Diabate, D ^a,b  

^a UNIVERSITÉ FÉLIX HOUPHOUËT BOIGNY   (Côte d’Ivoire)

^b Université Bourgogne Franche Comté   (France)

Author keywords

Adsorption isotherm; Density functional theory (DFT); Dipole moment; Energy gap; Standard free energy of adsorption; Theoretical calculation

Indexed keywords

2-MERCAPTO-BENZIMIDAZOLE; BENZIMIDAZOLE DERIVATIVES; DATA SUPPORT; DENSITY FUNCTIONAL THEORIES (DFT); ELECTROPHILICITY INDEX; GAUSSIANS; HIGHEST OCCUPIED MOLECULAR ORBITAL; INHIBITING EFFECT; INHIBITION EFFICIENCY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; QUANTUM CHEMICAL PARAMETERS; STANDARD FREE ENERGY OF ADSORPTION; THEORETICAL CALCULATIONS;

ADSORPTION; ADSORPTION ISOTHERMS; CHEMICAL BONDS; COPPER CORROSION; DIPOLE MOMENT; ELECTRONEGATIVITY; ENERGY GAP; MOLECULAR STRUCTURE; NITRIC ACID; QUANTUM CHEMISTRY; SOLIDS;

DENSITY FUNCTIONAL THEORY;

EID: 84865479654     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2012.06.025     Document Type: Article

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