Priya, Y. Sushma’s team published research in Journal of Molecular Structure in 1203 | CAS: 1076-59-1

Journal of Molecular Structure published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, HPLC of Formula: 1076-59-1.

Priya, Y. Sushma published the artcileIntricate spectroscopic profiling, light harvesting studies and other quantum mechanical properties of 3-phenyl-5-isooxazolone using experimental and computational strategies, HPLC of Formula: 1076-59-1, the publication is Journal of Molecular Structure (2020), 127461, database is CAplus.

This manuscript presents the detailed exptl. and computational structural, phys. property study of 3-phenyl-5-isoxazolone (3P5I). Different exptl. spectral studies like IR, UV, Raman and NMR were used to get an insight on the actual structure of the compound |It was followed by computational simulation of the structure using DFT approach employing B3LYP functional and 6-311++G (d, p) basis set. Scaled quantum mech. force field method (SQMFF) was used to assign different vibrations in the spectra using normal coordinate anal. (NCA) and found that close agreement with investigational values. Exptl. NMR spectra (1H and 13C NMR) were also compared with the theor. simulated spectra using GIAO-gauge independent AO formalism. The UV-vis spectrum of compound was also studied extensively using theor. and exptl. techniques. Most importantly, the compound shows high light harvesting efficiency hence can be used like a very good photosensitizer in DSSC (dye sensitized solar cells). The overall efficiency of the cell is more than 8% in a titanium dioxide based cell, which is high when compared to similar cells. MEP surfaces, HOMO-LUMO, NLO properties, chem. reactivity descriptors, NBO anal., and Mulliken at. charge anal. were also executed to predict phys. as well as chem. properties. Mol. docking simulations show that the compounds can be used as effective apoptosis agonist and antiasthmatic agent.

Journal of Molecular Structure published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, HPLC of Formula: 1076-59-1.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem