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Yurdakul Ş, Badoğlu S, Özkurt L. An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole⋯(H₂O)n complexes. Spectrochim Acta A Mol Biomol Spectrosc. 2016;162:48-60doi: 10.1016/j.saa.2016.02.007.
Yurdakul, �. �., Badoğlu, S., & Özkurt, L. (2016). An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole⋯(H₂O)n complexes. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 16248-60. https://doi.org/10.1016/j.saa.2016.02.007
Yurdakul, Şenay, et al. "An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole⋯(H₂O)n complexes." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 162 (2016): 48-60. doi: https://doi.org/10.1016/j.saa.2016.02.007
Yurdakul Ş, Badoğlu S, Özkurt L. An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole⋯(H₂O)n complexes. Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jun 05;162:48-60. doi: 10.1016/j.saa.2016.02.007. Epub 2016 Feb 17. PMID: 26978786.
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Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jun 05;162:48-60. doi: 10.1016/j.saa.2016.02.007. Epub 2016 Feb 17.

An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole⋯(H₂O)n complexes.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Şenay Yurdakul, Serdar Badoğlu, Lütfiye Özkurt

Affiliations

  1. Department of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500, Ankara, Turkey. Electronic address: [email protected].
  2. Department of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500, Ankara, Turkey.

PMID: 26978786 DOI: 10.1016/j.saa.2016.02.007

Abstract

The mid-IR spectrum of Oxazole (Oxa) is recorded. This spectrum is interpreted with the help of B3LYP/6-311++G(d,p) calculations and potential energy distribution (PED) analysis. The experimental spectrum is concordant with the theoretical data. Geometrical parameters and the atomic charges are also theoretically obtained and presented. Solvent effects on the geometrical parameters, vibrational frequencies, and electronic properties of Oxa are analyzed theoretically in chloroform, ethanol, and water. Besides, hydrogen bonded Oxa⋯(H2O)n (n=1, 2,…, 10) complexes are investigated within the PCM solvation model. It is found that the interaction energies in Oxa⋯(H2O)n complexes are influenced by the number of water molecules, and by the arrangement of water molecules.

Copyright © 2016 Elsevier B.V. All rights reserved.

Keywords: DFT; Oxazole; PCM; Solvent effects; Vibrational spectroscopy

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