QUANTUM CHEMICAL STUDY FOR AMINE DERIVATIVES

Authors : Fatma KANDEMİRLİ

Pages : 23-23

View : 16 | Download : 6

Publication Date : 2016-08-01

Article Type : Research Paper

Abstract :When a corrosion inhibitor is added to a liquid or gas, the corrosion rate of a metalor an alloy decreases. The efficiency of an organic inhibitor depends of the chemical structure so, electronic properties of the inhibitor. The organic acid inhibitor generally contains oxygen, nitrogen and/or sulfur and so they are adsorbed on the metallic surface blocking the active corrosion sites. In this study, the correlation between inhibition efficiency and descriptor variables such as the highest occupied molecular orbital energy insert ignore into journalissuearticles values(EHOMO);, lowest unoccupied molecular orbital energy insert ignore into journalissuearticles values(ELUMO);, the energy gap between EHOMO and ELUMO, global hardness insert ignore into journalissuearticles values();,softness insert ignore into journalissuearticles values();, chemical potential insert ignore into journalissuearticles values();, electronegativity insert ignore into journalissuearticles values();, Global Electrophilicity insert ignore into journalissuearticles values(ω);, dipole moments insert ignore into journalissuearticles values(DM);, molecular volume insert ignore into journalissuearticles values(MV);, sum of the total negative charge insert ignore into journalissuearticles values(TNC);, and sum of electronic and zero-point energies insert ignore into journalissuearticles values(SEZPE); obtained from the quantum chemical calculation using B3LYP/6-311++Ginsert ignore into journalissuearticles values(2d,2p);, and CBSAPNO methods were evaluated and the result showed that the theoretical data obtained are in good agreement with the experimental inhibition.
Keywords : Corrosiom, Inhibitors, DFT, Bant Gap