Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study

Abstract

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, highoccupied-low-occupied molecular orbitals energies, 1 H and 13 C 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.

Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

“…Analysis of frontier molecular orbitals (FMOs) and molecular electrostatic potential (MESP)The molecular electrostatic potential surface (MESP) shown in Fig.S2provides a visual method to understand the relative polarity of the molecule[29]. Electrostatic potential maps illustrate the charge distributions of molecules three dimensionally.…”