Physicochemical Properties and Molecular Mechanics of Some Thiohydantoin Derivatives Complexes.

Document Type : Original Article

Authors

1 Chemistry Department, Faculty of Science, Suez Canal University, Ismailia, Egypt

2 Chemistry Authority, Suez Branch, Port Tawfic, Suez, Egypt

Abstract

The organic ligands Cinnamaldehydethiosemicarbazone(1), 3-(3-Phenyl-allylideneamino)-2-thioxoimidazolidine-
4-one (2), [4-Oxo-3-(3-phenyl-allylideneamino)-2-thioxo-imidazolidin-1-yl]-acetic acid
(3), 1-(1-aza-4-phenylbuta-1,3-dienyl)-2-methylthio-2-imidazolin-5-one (4) and 1-(1-aza-4-phenylbuta-
1,3-dienyl)-2-methylthio-2-imidazolin-5-one (5) were prepared and characterized using spectroscopic
and physico-chemical methods (Scheme 1). The modeling of the synthesized compounds (1 and 2) and
the computation of the steric, Van der Waals, bending and stretching energy were calculated using the
Molecular Mechanical method (MM2) using CS cheme Office program. For each conformation of the
synthesized compounds (1, 2), the minimum energy one was determined and listed. The complexes of
the compound 1 and 2 with Zn(II), Cu(II) and Ni(II) were prepared and characterized. The postulated
spatial arrangements have been confirmed using the molecular modeling program, elemental analysis
(CHNM %), conductance, IR, thermal analysis and mass spectra.

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