Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study |
| B. Dedea, D. Avcib, D. Varkalc, S. Bahçelic
aDepartment of Chemistry, Faculty of Arts and Science, Süleyman Demirel University, East Campus, 32260, Isparta, Turkey bDepartment of Physics, Faculty of Arts and Science, Sakarya University, Sakarya, Turkey cDepartment of Physics, Faculty of Arts and Science, Süleyman Demirel University, East Campus, 32260, Isparta, Turkey |
| Received: October 27, 2017; revised version April 20, 2018; in final form September 28, 2018 |
| Full Text PDF |
| In this work, the 4-methyl-5-thiazoleethanol (C6H9NSO) molecule was studied by using the experimental spectroscopic techniques (UV-vis in three different solvents and the Fourier transform infrared spectroscopies) and density functional theory calculations. The molecular geometric parameters, vibrational wavenumbers, high-occupied-low-occupied molecular orbitals energies, 1H and 13C NMR chemical shift values, molecular electrostatic potential, natural bond orbitals, and nonlinear optical properties of the 4-methyl-5-thiazoleethanol were performed by using the B3LYP, B3LYP-GD3 and HSEH1PBE levels of density functional theory with 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations of 4-methyl-5-thiazoleethanol are in a good agreement with the experimental results. |
DOI:10.12693/APhysPolA.134.1083 PACS numbers: 07.60.Rd, 33.20.Tp, 31.15.E-, 42.65.-k |