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Srivastava R, Sinha L, Karabacak M, et al. Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies. Spectrochim Acta A Mol Biomol Spectrosc. 2014;136:1205-15doi: 10.1016/j.saa.2014.09.091.
Srivastava, R., Sinha, L., Karabacak, M., Prasad, O., Pathak, S. K., Asiri, A. M., & Cinar, M. (2015). Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 1361205-15. https://doi.org/10.1016/j.saa.2014.09.091
Srivastava, Ruchi, et al. "Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 136 (2015): 1205-15. doi: https://doi.org/10.1016/j.saa.2014.09.091
Srivastava R, Sinha L, Karabacak M, Prasad O, Pathak SK, Asiri AM, Cinar M. Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 05;136:1205-15. doi: 10.1016/j.saa.2014.09.091. Epub 2014 Sep 30. PMID: 25448982.
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Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 05;136:1205-15. doi: 10.1016/j.saa.2014.09.091. Epub 2014 Sep 30.

Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Ruchi Srivastava, L Sinha, M Karabacak, O Prasad, S K Pathak, A M Asiri, M Cinar

Affiliations

  1. Department of Physics, University of Lucknow, Lucknow, India.
  2. Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, Turgutlu, Manisa, Turkey. Electronic address: [email protected].
  3. Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.
  4. Department of Science Education, Bayburt University, Bayburt, Turkey.

PMID: 25448982 DOI: 10.1016/j.saa.2014.09.091

Abstract

Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear optical properties of 2-(2-benzothiazolylthio)-ethanol (BTZTE) were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The FT-IR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational wavenumbers as well as their intensities were calculated, and a good correlation between experimental and scaled calculated wavenumbers was accomplished. The electric dipole moment, polarizability and the first hyperpolarizability values of the BTZTE were calculated at the same level of theory and basis set. The results show that the BTZTE molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. UV spectrum of the studied molecule was recorded in the region 200-500nm and the electronic properties were predicted by time-dependent DFT approach. The calculated transition energies are in good concurrency with the experimental data. (1)H nuclear magnetic resonance (NMR) chemical shifts of the title molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The thermodynamic properties of the studied compound at different temperatures were calculated. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule.

Copyright © 2014 Elsevier B.V. All rights reserved.

Keywords: 2-(2-benzothiazolylthio)-ethanol; DFT; FT-IR and FT-Raman spectra; NBO and NLO analysis; NMR and UV spectra

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