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CHEMISTRY AND CHEMICAL ENGINEERING

CHEMISTRY AND CHEMICAL ENGINEERING

Abstract

With the aim of determination of electronic and geometrical structures of mixed-ligand complexes, theoretical modeling of the structures of coordination compounds of transition metals with dialkyldithiophosphate chelating ligands with aminobenzimidazoles carried out using quantum chemical methods. Using BIOVIA Materials Accelrys Studio 2017 software packages, the geometry, electron density distribution, and frontier orbitals calculated for the mixed ligand complexes of Au(III), Pt(II), Ag(I), Cu(II), Ni(II), Fe(III), which are necessary for understanding the electronic structure of coordination compounds with chelating ligands.

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