<abstract xml:lang="en" xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></abstract>

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.

Quantum chemical computational studies on bis-thiourea zinc acetate

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

Department of Physic, Kocaeli University, Kocaeli, Turkey

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

{"article-title":"Quantum chemical computational studies on bis-thiourea zinc acetate"}

In this study, quantum chemical calculations of vibrational spectra, Raman spectra, electronic properties (total energy, dipole moment, electronegativity,...

Quantum chemical computational studies on bis-thiourea zinc acetate

Publié en ligne: 29 août 2013

Pages: 357 - 371

DOI: https://doi.org/10.2478/s13536-013-0112-x

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

© 2013 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Quantum chemical computational studies on bis-thiourea zinc acetate

Publié en ligne: 29 août 2013

Pages: 357 - 371

DOI: https://doi.org/10.2478/s13536-013-0112-x

Mots clésbis-thiourea zinc acetate (BTZA), IR and NMR spectra, DFT and HF calculations, NLO and NBO analyses, conformational analysis

© 2013 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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