Chemistry, like all the natural sciences, begins with the direct observation of nature¡ª in this case, of matter.6117-80-2, Name is (Z)-But-2-ene-1,4-diol, SMILES is OC/C=CCO, belongs to thiazolidines compound. In a document, author is Toubal, K., introduce the new discover, COA of Formula: C4H8O2.
Spectroscopic (FT-IR,H-1 and C-13 NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)
In this work, the vibrational spectral analysis is carried out by using FTIR spectroscopy in the range 4000 -400 cm(-1) (2)-5-(4-nitrobenzyliden)-3-N(2-ethoxypheny1)-2-thioxo-thiazolidin-4-one (ARNO) molecule. Theoretical calculations were performed by using density functional theory (DFT) method using 6-31G (d, p) and 6-311G (d, p) basis sets. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The first order hyperpolarizability and related properties (mu and alpha) for ARNO were also calculated. Stability of the molecule has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges of the title compound has been carried out by the same method and basis sets. Finally, molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been evaluated. (C) 2017 Elsevier B.V. All rights reserved.
The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 6117-80-2 is helpful to your research. COA of Formula: C4H8O2.
Reference:
Thiazolidine – Wikipedia,
,Thiazolidine – ScienceDirect.com