One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 497-23-4, Name is Furan-2(5H)-one, formurla is C4H4O2. In a document, author is Hiremath, Sudhir M., introducing its new discovery. Quality Control of Furan-2(5H)-one.
Quantum chemical computational and spectroscopic (IR, Raman, NMR, and UV) studies on the 5-(5-methoxy-benzofuran-3-ylmethyl)-3H-[1,3,4] oxadiazole-2-thione
This research article describes the quantum chemical computational and spectroscopic (IR, Raman, NMR, and UV) studies on the 5-(5-methoxy-benzofuran-3-ylmethyl)-3H-[1, 3, 4] oxadiazole-2-thione (55MBOT). The research work is conducted in two levels. Initially, experimental FT-IR, FT-Raman, NMR (C-13, H-1) chemical shift and UV-Vis spectral data are recorded. After that, the theoretical computational analysis have been performed by DFT/B3LYP/6-311++G (d, p) basis level. The optimization of the 55MBOT is conducted to obtain the standard molecular structure. The theoretical FT-IR and FT-Raman wavenumbers obtained from the DFT/B3LYP/6-311++G (d, p) basis level and compared with experimental data. The detailed vibrational assignments are obtained with the help of potential energy distribution (PED). The experimental NMR chemical shifts are compared with computed NMR data. In addition, several analyses such as NBO, NLO, FMO MEP, Fukui function and thermodynamic properties have been conducted to determine the nature of the 55MBOT. (C) 2020 Elsevier B.V. All rights reserved.
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Reference:
Benzofuran – Wikipedia,
,Benzofuran | C8H6O – PubChem