Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one

Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds

“…Molecular geometry was directly taken from the experimental outcomes of X-ray diffraction without any constraints. Density functional theory including Becke’s three-parameter hybrid functional using the LYP correlation functional (B3LYP) with the 6-31G(d, p) basis set via the Berny method 35 , 36 , 62 were proceeded with the Gaussian 09W program 34 For the optimized structure, harmonic vibrational frequencies were predicted at the same level of theory, and the resultant frequencies were scaled through 0.9663 for DFT 63 The superimposition was performed using Olex2 64 . In order to investigate the reactive sites for flavone 12 , the molecular electrostatic potential was calculated using the B3LYP/6-31G(d, p) method.…”

Synthesis, spectroscopic and computational characterization of the tautomerism of pyrazoline derivatives from chalcones

“…Molecular structure, conformational stability and vibrational frequencies have been studied by ab initio and DFT methods [22,[25][26][27][28]. The support of quantum chemistry methods, mostly based on density functional theory (DFT), has been essential for the interpretation of both NMR and Raman spectroscopy results for the assignment of spectra from both techniques, as well as on the calculation of total energy changes between different tautomeric species.…”