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首页> 外文期刊>Journal of New Developments in Chemistry >Molecular Spectroscopy and Molecular Docking Studies on (E)-1-(4-Bromobenzylidene) Thiourea
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Molecular Spectroscopy and Molecular Docking Studies on (E)-1-(4-Bromobenzylidene) Thiourea

机译：（E）-1-（4-溴亚苄基）硫脲的分子光谱学和分子对接研究

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The organic molecule (E)-1-(4-bromobenzylidene)thiourea (BBTU) have been synthesized and characterized using FT-IR and FT-Raman spectral studies. The quantum chemical calculations of BBTU have been studied using DFT/B3LYP/6-31G(d,p) level of theory. The stable conformer is identified by the potential energy surface scan. The complete vibrational assignments were performed on the basis of PED analysis with the help of SQM method. NBO analysis was carried out to explore the various conjucative/hyperconjucative interactions within the molecule and their second order stabilization energy. The NLO activity of BBTU is calculated and compared with the standard Urea molecule. The energies of the FMOs are used for the determination of global reactivity descriptors. The electrophilic and nucleophilic charge sites were identified by the molecular electrostatic potential mapped surface. The molecular docking of BBTU is carried out with the receptors of 3U2D and 1JIJ to screen the bacterial activity.
机译：已使用FT-IR和FT-Raman光谱研究合成并表征了有机分子（E）-1-（4-溴亚苄基）硫脲（BBTU）。 BBTU的量子化学计算已使用DFT / B3LYP / 6-31G（d，p）的理论水平进行了研究。稳定的构象异构体通过势能表面扫描来识别。借助SQM方法，在PED分析的基础上执行了完整的振动分配。进行了NBO分析，以探索分子内的各种共轭/超共轭相互作用及其二级稳定能。计算BBTU的NLO活性并将其与标准尿素分子进行比较。 FMO的能量用于确定整体反应性描述符。亲电和亲核电荷位点通过分子静电势测绘表面识别。 BBTU的分子对接是通过3U2D和1JIJ受体进行的，以筛选细菌活性。

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