Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)2Cl2]

doi:10.4236/oalib.1101864

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Open Access Library Journal 2 2015

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Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)₂Cl₂]

DOI: 10.4236/oalib.1101864, PP. 1-8

Rumyana Yankova

Subject Areas: Analytical Chemistry

Keywords: [Zn(2-Aminothiazole)2Cl2] Complex, Quantum Chemical Calculations, Geometry Optimization, Electronic Properties

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Abstract

The geometry optimization of [Zn(2-Aminothiazole)₂Cl₂] complex was done in gas and in water phase by ab initio, Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods with 6-31G(d, p) basis set. A complete vibrational assignment was provided for the observed IR spectra. The bond orders and the electronic properties of the complex were calculated. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investi-gate the reaction properties of the molecule. The important thermo-dynamical parameters were also reported.

Cite this paper

Yankova, R. (2015). Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)2Cl2]. Open Access Library Journal, 2, e1864. doi: http://dx.doi.org/10.4236/oalib.1101864.

References

[1]	Manju, Kishore, D. and Kumar, D. (2011) Cadmium and Tin Complexes of Schiff-Base Ligands. Journal of Coordination Chemistry, 64, 2130-2156. http://dx.doi.org/10.1080/00958972.2011.590193
[2]	Sigel, H. and McCormick, D.B. (1970) Discriminating Behavior of Metal Ions and Ligands with Regard to Their Biological Significance. Accounts of Chemical Research, 3, 201-208. http://dx.doi.org/10.1021/ar50030a004
[3]	Dixon, M. and Webb, E.C. (1964) Enzyme Inhibitors. In: Enzymes, Academic Press, New York, 315-359.
[4]	Raman, N., Johnson Raja, S., Joseph, J. and Dhaveethu Raja, J. (2007) Synthesis, Spectral Characterization and DNA Cleavage Study of Heterocyclic Schiff Base Metal Complexes. Journal of the Chilean Chemical Society, 52, 1138- 1141. http://dx.doi.org/10.4067/S0717-97072007000200004
[5]	Neelakantan, M.A., Marriappan, S.S., Dharmaraja, J., Jeyakumar, T. and Muthukumaran, K. (2008) Spectral, XRD, SEM and Biological Activities of Transition Metal Complexes of Polydentate Ligands Containing Thiazole Moiety. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 71, 628-635. http://dx.doi.org/10.1016/j.saa.2008.01.023
[6]	Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C. and Pople, J.A. (2004) Gaussian 03, Revision B.04. Gaussian, Inc., Wallingford.
[7]	Lee, C.T., Yang, W.T. and Parr, R.G. (1988) Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37, 785-789. http://dx.doi.org/10.1103/PhysRevB.37.785
[8]	Becke, A.D. (1993) Density—Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98, 5648-5652. http://dx.doi.org/10.1063/1.464913
[9]	Parr, R.G. and Yang, W. (1989) Density—Functional Theory of Atoms and Molecules. Vol. 16, Oxford University Press, Oxford.
[10]	Mulliken, R.S. (1955) Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I. The Journal of Chemical Physics, 23, 1833-1840. http://dx.doi.org/10.1063/1.1740588
[11]	Onsanger, L. (1936) Electric Moments of Molecules in Liquids. Journal of the American Chemical Society, 58, 1486- 1493. http://dx.doi.org/10.1021/ja01299a050
[12]	HyperChem for Windows, Release 5.1, HyperCube, Inc.
[13]	Varetto, U. (2000) MOLEKEL Version. Swiss National Supercomputing Centre, Lugano.
[14]	Macícek, J. and Davarski, K. (1993) Structure of Bis (2-Aminothiazole) Dichlorozinc (II). Acta Crystallographica Section C: Crystal Structure Communications, 49, 592-593. http://dx.doi.org/10.1107/S0108270192010382
[15]	Politzer, P., Laurence, P.R. and Jayasuriya, K. (1985) Molecular Electrostatic Potentials: An Effective Tool for the Elucidation of Biochemical Phenomena. Environmental Health Perspectives, 61, 191. http://dx.doi.org/10.1289/ehp.8561191
[16]	Sastri, V.S. and Perumareddi, J.R. (1997) Molecular Orbital Theoretical Studies of Some Organic Corrosion Inhibitors. Corrosion Science, 53, 617-622. http://dx.doi.org/10.5006/1.3290294
[17]	http://www.hanhonggroup.com/ir/ir_en/B41028.html
[18]	Davarski, K., Macicek, J. and Konovalov, L. (1996) Far IR Spectra and Structures of Zn(II) Complexes of 2-Aminothiazoles. Journal of Coordination Chemistry, 38, 123-134. http://dx.doi.org/10.1080/00958979608022697

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