Abstract
mentally that isoxazoline and isoxazolidine derivatives showed inhibitive properties for iron and its alloys in 2 M HCl solutions 20 h at r oom temperature. In o ur pr evious study, we ha ve performed quantum chemical calculations on acetamides and isoxazolidine derivatives, using the DFT and HF methods 16 . The relationships between the structural parameters and corrosion inhibition of isoxazoline derivatives have not been studied yet. Therefore, the aim of this study is to present theoretical study on electronic and molecular structure of three isoxazoline 5-octylsulfanylmethyl-3-phenyl-4,5-dihydroisoxazol (OSPI), [1-(3-phenyl-4,5-dihydro-isoxazol-5-yl)nonan-2-ol (PINO), 9-(3-phenyl-4,5-dihydro-isoxazol-5-yl)nonanoic acid 2-[2-(methoxy-ethoxy)-ethoxy]-ethyl ester
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