Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium

International Journal of Quantum Chemistry

Volumn 110, Issue 5, 2010, Pages 1003-1018

  Ebenso, Eno E ^a   Arslan, Taner ^b   Kandemirli, Fatma ^c   Caner, Necmettin ^b   Love, Ian ^a  

^a NORTH WEST UNIVERSITY   (South Africa)

^b ESKISEHIR OSMANGAZI UNIVERSITY   (Turkey)

^c KOCAELI UNIVERSITY   (Turkey)

Author keywords

Ab initio calculations; Corrosion inhibitors; Density functional theory (DFT); Rhodanine azosulpha drugs

Indexed keywords

AB INITIO CALCULATIONS; ABSOLUTE HARDNESS; ACIDIC MEDIUMS; B3LYP/6-31G; BASIS SETS; COMPOSITE INDEX; CORRELATION COEFFICIENT; CORROSION PROCESS; ENERGY DIFFERENCES; HF/6-31G; HIGHEST OCCUPIED MOLECULAR ORBITAL; INHIBITION EFFICIENCY; IRON SURFACE; LOWEST UNOCCUPIED MOLECULAR ORBITAL; METAL ATOMS; MILD STEEL; ORBITALS; POLARIZABILITIES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; QUANTUM CHEMICAL; QUANTUM CHEMICAL STUDIES; RHODANINE; SULFA DRUGS;

ATOMS; CALCULATIONS; CARBON STEEL; CHEMICAL BONDS; CORROSION PREVENTION; CORROSION RESISTANCE; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; ELECTRONEGATIVITY; IONIZATION POTENTIAL; IRON; MOLECULAR MODELING; MOLECULAR ORBITALS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

CORROSION INHIBITORS;

EID: 76649120859     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22249     Document Type: Article

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