Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO–LUMO analysis of 4-amino-3(4-chlorophenyl) butanoic acid

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

“…Normally, the C-C stretching vibrations of phenyl group are recorded in the region 1650-1200 cm -1 ( Muthu and Isac Paulraj, 2012 ). In our case it is predicted in the 1605-1024 cm -1 and 1605-1251 frequency ranges respectively for the monomer and dimer structure.…”

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor

“…The calculated HOMO energy value is -4.198eV, the LUMO value is -0.154 eV, and the bandgap energy value is 4.044 eV, for the quercitrin compound. It shows good charge transfer inside the molecule, and its biological activity is high [ 37 ]. The chemical softness of the quercitrin was found to be 0.247 eV.…”

Structural and Spectral characterization, Topological study and activity prediction of antiviral (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol against SARS-CoV-2 Main Protease

“…The aromatic C=C stretching vibration was observed at the 1637 cm −1 experimentally [14] , and calculated as 1608 cm −1 (47% PED), which agree well with the literature data. The benzene ring and its derivatives were speci ed in the range of 1650-1450 cm −1 in terms of the C-C stretching modes [38,39] . The C-C stretching vibrations computed at the DFT/B3LYP/6-311++G(d,p) level of theory were obtained in the interval 1608 (47%) / 1324 (42%) cm −1 (ring A) and 1593 (29%) / 984 (13%) cm −1 (ringB).…”