Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study
ACTA PHYSICA POLONICA A, cilt.134, sa.6, ss.1083-1091, 2018 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 134 Sayı: 6
- Basım Tarihi: 2018
- Doi Numarası: 10.12693/aphyspola.134.1083
- Dergi Adı: ACTA PHYSICA POLONICA A
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1083-1091
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
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, H-1 and C-13 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.