title: An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole⋯(H₂O)n complexes.
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.
authors.affiliation: Department of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500, Ankara, Turkey. Electronic address: senayy@gazi.edu.tr.
authors.forename: Şenay
authors.initials: Ş
authors.lastname: Yurdakul
authors.affiliation: Department of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500, Ankara, Turkey.
authors.forename: Serdar
authors.initials: S
authors.lastname: Badoğlu
authors.affiliation: Department of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500, Ankara, Turkey.
authors.forename: Lütfiye
authors.initials: L
authors.lastname: Özkurt
keywords: DFT; Oxazole; PCM; Solvent effects; Vibrational spectroscopy