Frequency-Dependent First- and Second-Order Hyperpolarizability Response and Chemical Reactivity Analyses of N-(Benzyloxycarbonyloxy) Succinimide: Experimental and Theoretical Investigations

In heterocyclic compounds, the inherent versatility and dynamic core scaffold have been used in optical and biological research. In this work, the spectral evaluation and quantum computational technique, density functional theory (DFT) approach, is to define the chemical stability and molecular interactions of the title compound, N-(Benzyloxycarbonyloxy) succinimide (NBS). The structural stability with an optimized stable configuration was attained by a potential energy scan analysis (PES), and optimized parameters were discussed with the recorded values. The vibrational spectroscopic assessments for FT-IR and FT-Raman and their equivalent frequencies for the individual modes of the vibrations were achieved. To elucidate the electronic properties, the charge transfer (ICT) for the header composite with various solvents such as acetone, DMSO, and water have been accomplished and the theoretical and recorded relative absorbance spectra obtained using the UV–Vis spectral analysis were carried out. The nucleophilic and electrophilic regions around oxygen and carbon atoms were aided using a molecular potential map for the aforementioned solvents. Natural bond orbital-NBO studies and nonlinear optical (NLO) activities are performed. Furthermore, to emphasize the biological behavior of the compound, the molecular docking analysis was implemented. Here, suitable protein kinase-fibroblast stromelysin inhibitors were selected (PDB; 1H69, 7DHL, 6A6K) to dock with the title compound.