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DFT Studies on Optimized Geometries for Thiazole Derivatives
Corresponding Author(s) : Farshid Salimi
Asian Journal of Chemistry,
Vol. 25 No. 4 (2013): Vol 25 Issue 4
Abstract
The molecular geometry and energies of N,N'-bis-(2-thiazol-yl)methylenediamine (1) in the ground state are calculated by using the density functional (HCTH/PBE1PBE) methods with 6-31G* basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The geometries and energies obtained from HCTH/PBE1PBE/6-31G* calculations are in good agreement with the experimental data.
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References
C. Pifl, L. Pichler, W. Kobinger and O. Hornykiewicz,Eur. J. Pharmacol., 153, 33 (1988).
C.S. Schneider and J. Mierau, J. Med. Chem., 30, 494 (1987).
J.M. Clark, S.J. Olsen, D.S. Weinberg, M. Dalvi, R.R. Whitney, D.P. Bonner and R.B. Sykes, Antimicrob. Agents Chemother., 31, 226 (1987).
J.C. Eriks, H. Vandergoot, G.J. Sterk and H. Timmerman, J. Med. Chem., 35, 3239 (1992).
C.E. Voogd, J.J. Van der Stel and H.W. Verharen, Mutat. Res., 118, 153 (1983).
J.C. Greenaway, A.G. Fantel and M.R. Juchau, Toxicol. Appl. Pharmacol., 82, 307 (1986).
A.L. Mndzhoyan, V.G. Afrikyan and Izv AN Armyan. SSR Ser. Khim. Nauk, 10, 143 (1957).
A.L. Mndzhoyan, N.A. Apoyan, L.D. Zhuruli and Yu. Zh. Ter-Zakharyan, Biol. Svoistva Khim. Soedin., Akad. Nauk Arm. SSR, Inst. Tonkoi Organ. Khim., 219 (1962).
A.L. Mndzhoyan, M.A. Kaldrikyan, R.G. Melik-Ogandzhanyan and A.A. Aroyan, Azerb. Khim. Zh., 20, 51 (1967).
V.P. Chernykh, V.I. Kabachnyi, V.A. Shapovalova, L.A. Porokhnyak and V.N. Savchenko, Khim.-Pharm. Zh., 23, 825 (1989).
H.-L. Liu and Z.C. Li, Molecules, 5, 1063 (2000).
A.L. Mndzhoyan and A.A. Grigoryan, Docl. AN Armyan. SSR, 22, 215 (1956).
R.V. Ghate and B.V.I. Bhide, J. Univ. Bombay, Sci., 25, 17 (1957).
H. Cousse and G. Mouzin, U.S. Patent 4246271 (1981).
P. Lesimple and D.C.H. Bigg, Synthesis, 763 (1991).
A.V. Dolzhenko, N.V. Kolotova, V.O. Koz'minykh, M.V. Vasilyuk, V.P. Kotegov, G.N. Novoselova, B. Ya. Syropyatov and M.I. Vakhrin, Pharm. Chem. J., 37, 149 (2003).
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