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


YURDAKUL Ş. , Badoglu S., Ozkurt L.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.162, pp.48-60, 2016 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 162
  • Publication Date: 2016
  • Doi Number: 10.1016/j.saa.2016.02.007
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.48-60

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 center dot center dot center dot(H2O)(n) (n = 1, 2 10) complexes are investigated within the PCM solvation model. It is found that the interaction energies in Ox center dot center dot center dot(H2O)(n) complexes are influenced by the number of water molecules, and by the arrangement of water molecules. (C) 2016 Elsevier B.V. All rights reserved.