Abstract

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.

• Highlights

• 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.

摘要

在这项研究工作中，在气相中对双丙戊酸钠的分子结构进行了基于密度泛函理论的计算分析。对振动光谱、质子和碳核磁共振以及电子吸收光谱进行了综合分析，并将结果与​​使用计算技术获得的结果进行了比较。通过时间依赖性密度泛函理论方法在不同溶剂中获得的紫外-可见光谱研究了电子输运性质。此外，还通过自然键轨道和前沿分子轨道分析研究了系统内的分子间和分子内相互作用以及电荷转移活性。对于化合物的非线性光学轮廓，进行了超极化率计算。所研究物质的化学反应性也已通过反应性描述符披露。通过药物相似性特征和分子对接研究进行生物学评估，以找到该化合物作为抗惊厥药物。

• 强调

• 计算优化的几何参数

• 振动、电子和核磁共振谱进行了分析。

• 研究了稳定性和化学反应性。

• 已观察到分子间/分子内相互作用。

• 报道了药理活性。