Structural, spectral inspection, electronic properties in different solvents, Fukui functions, 6-acetyl-2H-1,4-benzoxazin-3(4H)-one - Multiple sclerosis and auto immune disorders therapeutics

Using DFT method along with the basis function 6-311++G(d,p), the compound 6-acetyl-2H-1,4-benzox azin-3(4H)-one was analyzed with the help of vibrational spectroscopy. The vibrational wavenumbers have been computed and scaled down. These were compared with the experimental values. The geometry was optimized. The values of the parameters bond length and bond angle have been generated. Using gas and solvents water, DMSO, ethanol and benzene, the properties of NLO, analysis of HOMO-LUMO and MEP studies have been carried out. UV spectra of the title compound were stimulated by TD-DFT method and IEFPCM model in the solvents mentioned above. The investigation of inter and intra molecular reactions of the molecule has been done by NBO analysis. The region of reactive sites were found by Fukui functions. Using Multiwave function, the parameters ELF and LOL have been investigated in gas. The drug like parameters were found and the biological nature of the compound was observed by molecular docking studies. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

The compound 6-acetyl-2H-1,4-benzoxazin-3(4H)-one was analyzed using DFT method and vibrational spectroscopy. The study involved the computation of vibrational wavenumbers, optimization of geometry, analysis of properties in different solvents, investigation of inter and intra molecular reactions, and observation of drug-like parameters and biological nature through molecular docking studies.