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Ab-initio and PM3 Theoritical Studies of The 4-[ N-(Acetyl Pyrilidene ) Amino ] Anti Pyrine-Di – Thiosemicarbazone and Their Metal Complexes of (CuII, NiII, CoII, FeIII, MnII) | ||
| Al-Mustansiriyah Journal of Science | ||
| Article 1, Volume 20, Issue 1, 2009, Pages 44-54 | ||
| Author | ||
| Ramzi R. Al-Ani | ||
| Abstract | ||
| In this study the ligand 4- [ N- (Acety Pyrilidene ) Amino] anti pyrine –di – thiosemicarbazone was used (1) with its complexes of the transition metal salts (CuCl2 . 6H2O , MnCl2 . 4H2O, FeCl3 , CoCl2 . 6H2O , NiCl2 . 6H2O, and ZnCl2 .2H2O) . The ligand and its complexes were charactarized by the following techniques . elemental microanalysis , IR spectroscopy , UV –vis . Spectroscopy , atomic absorption , magnetic susceptibility , and Molar conductivity in 0,001 M DMF as solvent . The ligand and its complexes were studied by using theoretical method, program , Ab-initio and semiemprical (PM3) by calculation of formation energy , bond energy , bond length , and geometry optimization. The theoretical results of U.V-vis.spectra and I.R. spectra show. a reasonable results when they compared with practical spectra . | ||
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