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

OALibJ > Vol.2 No.9, September 2015

Open Access Library Journal

Volume 2, Issue 9 (September 2015)

ISSN Print: 2333-9705 ISSN Online: 2333-9721

Google-based Impact Factor: 1.18 Citations

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

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DOI: 10.4236/oalib.1101864 673 Downloads 1,258 Views Citations

Author(s)

Rumyana Yankova

Affiliation(s)

Department of Inorganic and Analytical Chemistry, Assen Zlatarov University, Bourgas, Bulgaria.

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 investigate the reaction properties of the molecule. The important thermo-dynamical parameters were also reported.

KEYWORDS

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

Share and Cite:

Yankova, R. (2015) Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)₂Cl₂]. Open Access Library Journal, 2, 1-8. doi: 10.4236/oalib.1101864.

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