Selectivity of Salicylaldoxime and its Derivatives

Authors : Burak Tüzün

Pages : 67-82

View : 21 | Download : 11

Publication Date : 2014-05-01

Article Type : Research Paper

Abstract :– Salicylaldoxime and its derivatives have been investigated by the DFT insert ignore into journalissuearticles values(Density Functional Theory); Method. All calculations were made using the Gaussian 09, Revision B.01 program. The initial molecular modelings of all molecules were optimized by b3lyp methods. The obtained geometries were further optimized at the B3LYP/ 6-311++g insert ignore into journalissuearticles values(d,p); level using Gaussian package. Density functional theory insert ignore into journalissuearticles values(DFT); offered an effective tool in the study of properties and energies of various collectors. Thus, the structural information, relative energies, atomic charges, highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO); and lowest unoccupied molecular orbital insert ignore into journalissuearticles values(LUMO); energies and compositions about salicylaldoxime containing different substituent groupings were obtained by DFT. The calculated properties of the free molecules are the useful information for better understanding the interaction and bond formation between the chelating molecule and the mineral surface
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