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

Abstract

• Spectroscopic (FT-IR, FT-Raman) analysis has been carried out. • Electronic properties (NLO, HOMO-LUMO, UV and MEP) have been analyzed. • NBO analysis and Fukui functions have been examined. • Using Multiwavefunction, properties ELF and LOL have been studied. • Pharmacological assessment has been done by docking and drug likeness. Using DFT method along with the basis function 6-311++G(d,p), the compound 6-acetyl-2H-1,4-benzoxazin-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.