Quantum chemical computational studies on bis-thiourea zinc acetate

• Autorzy: Pir H. , Günay N. , Tamer O. , Avci D. , Tarcan E. , Atalay Y.
• Języki publikacji: EN

Abstrakty

EN

In this study, quantum chemical calculations of vibrational spectra, Raman spectra, electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), Mulliken atomic charges and thermodynamic parameters of bis-thiourea zinc acetate (BTZA) have been performed using Gaussian 09 program. Additionally, nonlinear optical (NLO), conformational, natural bond orbital (NBO) analyses of BTZA have been carried out using the same program. The structural and spectroscopic data of the molecule in the ground state have been calculated using Hartree-Fock (HF) and density functional method (DFT/B3LYP) with the 6-311++G(d,p) basis set. In addition, the molecular frontier orbital energies (HOMO, HOMO-1, LUMO and LUMO+1) of the title compound have been calculated at the HF and B3LYP levels. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the experimental ones.

Słowa kluczowe

EN

bis-thiourea zinc acetate (BTZA); IR and NMR spectra; DFT and HF calculations; NLO and NBO analyses; conformational analysis

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2013
• Tom: Vol. 31, No. 3
• Strony: 357--371
• Opis fizyczny: Bibliogr. 37 poz., rys., tab., wykr.

Twórcy

autor

Pir H.

• Sakarya University, Art and Science Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Günay N.

• Sakarya University, Art and Science Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Tamer O.

• Sakarya University, Art and Science Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Avci D.

• Sakarya University, Art and Science Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Tarcan E.

• Kocaeli University, Department of Physic, Kocaeli, Turkey

autor

Atalay Y.

• Sakarya University, Art and Science Faculty, Department of Physics, 54187, Sakarya, Turkey

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