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In this research work, Density Functional Theory based computational analysis on the molecular structure of Divalproex Sodium was carried out in the gas phase. Comprehensive analysis of vibrational spectra, Proton and Carbon Nuclear Magnetic Resonance, and electronic absorption spectrum have been carried out and the findings were compared to those obtained using computational techniques. The electronic transport properties were studied by the Ultraviolet-Visible spectrum obtained in distinct solvents by Time Dependent-Density Functional Theory method. Also, inter and intra-molecular interactions and charge transfer activity within the system were studied by Natural Bond Orbital and Frontier Molecular Orbital analyses. For the Non-Linear Optical profile of the compound, hyperpolarizability calculations were performed. The chemical reactivity of the investigated substance has also been disclosed by reactivity descriptors. The biological assessment through drug-likeness characteristics and molecular docking studies was performed to find the compound as anticonvulsant drugs.HighlightsOptimized geometrical parameters were computedVibrational, Electronic, and NMR spectra have been analyzed.Stability and chemical reactivity were studied.Inter/intramolecular interactions have been observed.Pharmacological activities were reported. Optimized geometrical parameters were computed Vibrational, Electronic, and NMR spectra have been analyzed. Stability and chemical reactivity were studied. Inter/intramolecular interactions have been observed. Pharmacological activities were reported.

Vibrational spectral and electronic properties, Topology studies and biological assay of a potent Anticonvulsant agent: Divalproex Sodium