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Spectroscopic, quantum chemical calculations, and molecular docking analysis of 3-Chlorophenyl boronic acid
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2020-10-30 , DOI: 10.1080/00387010.2020.1834410
A. Jeelani 1 , S. Muthu 1 , B. R. Raajaraman 2 , S. Sevvanthi 1
Affiliation  

Abstract This work presents the characterization of 3-Chlorophenyl boronic acid by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by Fourier transform infrared, Fourier transform Raman, and ultra violet visible techniques. The experimental infrared and Raman spectra were obtained in the region 4000–400cm−1 and 4000 − 100 cm−1, respectively. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities, and Raman scattering were calculated using density functional theory. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital with frontier orbital gap were presented is 5.768 eV. To study donor and acceptor interactions, natural bond orbital analysis was performed with large stabilization energy of the 172.12, 192.56 kcal/mol. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic attract at O8 and O9. Nonlinear optical behavior in terms of the first-order hyperpolarizability and dipole moment 1.6258 D and it was higher than that of Urea were calculated. Molecular docking was carried out with different proteins using the PatchDock method show that the molecule has inhibitory activity against these receptors

中文翻译:

3-氯苯基硼酸的光谱、量子化学计算和分子对接分析

摘要 这项工作通过量子化学计算和光谱技术介绍了 3-氯苯基硼酸的表征。通过傅里叶变换红外、傅里叶变换拉曼和紫外可见技术研究了光谱特性。实验红外光谱和拉曼光谱分别在 4000-400cm-1 和 4000-100cm-1 区域获得。使用密度泛函理论计算优化的分子几何形状、振动波数、红外强度和拉曼散射。计算出的最高占据分子轨道和具有前沿轨道间隙的最低未占据分子轨道为5.768 eV。为了研究供体和受体相互作用,使用 172.12、192.56 kcal/mol 的大稳定能进行自然键轨道分析。计算标题化合物的分子静电势以预测 O8 和 O9 处亲电吸引的反应位点。计算了一阶超极化率和偶极矩 1.6258 D 方面的非线性光学行为,它高于尿素。使用 PatchDock 方法对不同蛋白质进行分子对接,结果表明该分子对这些受体具有抑制活性
更新日期:2020-10-30
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