Theoretical studies of mixed ligand complexes of mannich base derived from 2-mercaptobenzothiazole with [Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)]ions | ||
| Al-Mustansiriyah Journal of Science | ||
| Article 1, Volume 23, Issue 5, July 2012, Pages 89-104 | ||
| Author | ||
| Rehab A.M.Al-Hasani | ||
| Abstract | ||
| This work include a theoretical studies of the formed complexes[mono ligand of mannich base (3-dicyclohexyl amino methyl-2-mercaptobenzothiazole) (E) and mixed ligand which contain of mannich base (E) as a primary ligand and amino acid tryptophan (Trp.) as a secondary ligand] in gas phase by using (HyperChem.8) program for the molecular mechanics and semi-empirical calculations. The heat of formation (ΔHof) and binding energy (ΔEb) for all free ligands(E and Trp.) and their mono and mixed ligand complexes were calculated by PM3 method at 298 Ko. Furthermore the electrostatic potential of the free ligands (E and Trp.) were calculated to investigate the reactive sites of the molecules. PM3 was used to evaluate the vibration spectra of the free ligands (E and Trp.) and their mono and mixed ligand complexes, and comparing the theoretically calculated wave numbers with the experimented values. The theoretically obtained frequencies agreed well with those found experimentally, in addition, calculations helped to assign unambiguously the most diagnostic bands. and bond length were calculated by using PM3 method. | ||
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