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The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) of N-(4-Chloro-3-methylphenyl)-2-phenylacetamide ( N4C3M2P ) were recorded in the regions 4000–400 cm −1 and 4000–100 cm −1 respectively, in the solid phase. The molecular structures, vibrational wave numbers, infrared intensities, Raman scattering activities were calculated using DFT method with B3LYP/6–311 + +G(d,p) basis set. Detailed interpretations of the vibrational spectra have been carried out with the aid of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The stability of molecule has been analyzed by NBO analysis. The molecule orbital contributions were studied by using the total density of states (TDOS), the sum of α and β electron density of states (α β DOS). Fukui functions, local softness and eletrophilicity indices for selected atomic sites of the title compound are determined. To study the biological activity of the investigation molecule, molecular docking (ligand-protein) stimulations are performed by using autoDock 4.2.6. The hydrogen bond lengths and binding energy values are determined. Finally, the thermal behaviors of the N4C3M2P compound have been calculated by different temperature. [ABSTRACT FROM AUTHOR]

In this work, FT-IR, FT-Raman and UV–vis spectra of 1 Phenyl Isatin (1PHISA) were carried out by using HF/6-31++G(d,p) and DFT/B3LYP method with 6-31++G(d,p),6-311++G(d,p) basis sets. The geometric parameters and wavenumbers were obtained and the complete assignments of fundamental vibrations were performed on the basis of potential energy distribution (PED) of the vibrational mode, calculated with scaled quantum mechanics (SQM) method. The hyper conjugative interaction leading to the stability of the molecule and delocalization of charge has been analyzed with natural bond analysis (NBO). HOMO-LUMO energy calculations show the charge transfer within the molecule. Molecular electrostatic potential, hyper polarizability calculations and thermodynamic functions of the compound were also calculated. The biological applications of 1PHISA have been screened out for antimicrobial activity such as antibacterial and antifungal activities. Molecular docking studies were also carried out for different receptors. [ABSTRACT FROM AUTHOR]