Abstract

The title compound 5-isoquinolinesulfonic acid (5IQSA) is characterized using the FT-IR, FT-Raman, NMR and UV-Vis spectra. The optimized molecular geometry, vibrational assignments, infrared intensities and Raman scattering are precisely calculated using Density Functional Theory (DFT) with the B3LYP/6-311++G(d,p) basis set. The ¹H and ¹³C NMR chemical shifts are computed and compared with the experimental data. The TD-DFT/M062X/6-311++G(d,p) method is used to compute UV-Vis for different solvents, and the results are compared to UV-Vis spectra obtained experimentally. The HOMO-LUMO band gap energy is calculated for various solvents and compared to the band gap of UV-Vis spectra. Molecular dynamics simulations are used to investigate the biomolecular stability. Non-Linear Optical (NLO) behaviour has been illustrated using hyperpolarizability calculations. Topological studies such as Reduced Gradient Density (RDG), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) are performed. The Molecular Electrostatic Potential (MEP), Natural Bond Orbital (NBO) analysis, Fukui functions and thermodynamic properties were analysed. To explore the biological behaviour of the examined compound, molecular docking was performed to evaluate the hydrogen bond distance and binding energies with (2XA4) kinase inhibitor protein.

Communicated by Ramaswamy H. Sarma

摘要

使用 FT-IR、FT-Raman、NMR 和 UV-Vis 光谱对标题化合物 5-异喹啉磺酸 (5IQSA) 进行了表征。使用密度泛函理论 (DFT) 和 B3LYP/6-311++G(d,p) 基组精确计算优化的分子几何结构、振动分配、红外强度和拉曼散射。1 H^和13计算 C NMR 化学位移并与实验数据进行比较。TD-DFT/M062X/6-311++G(d,p) 方法用于计算不同溶剂的 UV-Vis，并将结果与​​实验获得的 UV-Vis 光谱进行比较。计算各种溶剂的 HOMO-LUMO 带隙能量，并与 UV-Vis 光谱的带隙进行比较。分子动力学模拟用于研究生物分子的稳定性。已使用超极化率计算说明了非线性光学 (NLO) 行为。进行拓扑研究，例如降低梯度密度 (RDG)、电子局域化函数 (ELF) 和局部轨道定位器 (LOL)。分析了分子静电势 (MEP)、自然键轨道 (NBO) 分析、Fukui 函数和热力学性质。

由 Ramaswamy H. Sarma 传达