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首页> 外文期刊>The journal of physics and chemistry of solids >Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, and quantum computational evaluation of (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol
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Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, and quantum computational evaluation of (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol

机译：（e）-2 - （（（4-溴苯基）亚氨基）甲基）-6-甲基苯酚（（（4-溴苯基）甲基苯酚（（（4-溴苯基）甲基苯酚（（（4-溴苯基）甲基苯酚的合成，晶体结构，HIRSHFELD表面分析，光谱表征和量子计算评价

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摘要

A newly synthesized compound, (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol (C14H12BrNO), is analyzed in detail for structural clarification by experimental X-ray, Fourier transform IR, H-1 and C-13 NMR, and UV-vis spectral data along with theoretical quantum chemical computations. For the theoretical computations, the density functional theory B3LYP functional and 6-311++G (d,p) basis set were used in the gas phase, and the harmonic vibrational wavenumbers were assigned with the help of the potential energy distribution. The theoretical NMR spectra were obtained with the gauge-including atomic orbital (GIAO) method and for the UV-vis spectrum time-dependent density functional theory based on the integral equation formalism polarizable continuum model (IEFPCM) was used. By Hirshfeld surface analysis, the most important contributions were obtained for the crystal packing, and the possible contact points were determined. In addition, frontier molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital), molecular electrostatic potential, and nonlinear optical analyses were performed for the calculated optimized structure. Finally, molecular docking between (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol and two different receptors (ubiquinolcytochrome c reductase [Protein Data Bank ID 1BE3] and glucan endo-1,6-beta-glucosidase [Protein Data Bank ID5NGL]) was studied. From the results, (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol was determined to be a good ubiquinol-cytochrome c reductase inhibitor because of its binding energy and affinity for protein active sites.
机译：通过实验X射线，傅里叶变换IR，H-1详细分析新合成的化合物（e）-2 - （（（4-溴苯基）氨基）甲基）-6-甲基苯酚（C14H12B1NO），进行结构澄清，傅里叶变换IR，H-1和C-13 NMR，和UV-Vis光谱数据以及理论量子化学计算。对于理论计算，在气相中使用密度函数理论B3LYP功能和6-311 ++ G（D，P）基组，并且在潜在的能量分布的帮助下分配谐波振动波数。通过仪表的含量 - 包括原子轨道（GiaO）方法获得理论NMR光谱，并且对于基于整体方程式形式的可极化连续体模型（IEFPCM）的UV-Vis频谱时间依赖性密度函数理论。通过HIRSHFELD表面分析，获得了晶体填料的最重要的贡献，并且确定了可能的接触点。此外，对计算的优化结构进行了前沿分子轨道（最高占用的分子轨道 - 最低未占用的分子轨道），分子静电电位和非线性光学分析。最后，在（e）-2-（（（4-溴苯基）氨基）甲基）-6-甲基苯酚和两种不同受体之间的分子对接（Ubiquinolcytochrome C还原酶[蛋白质数据库ID 1be3]和葡聚糖内诺-1,6-beta - 研究 - 凝集酶[蛋白质数据库ID51]）。从结果，（e）-2 - （（（（4-溴苯基）氨基）甲基）-6-甲基苯酚被测定为良好的ubiquinol-细胞色素C还原酶抑制剂，因为其对蛋白质活性位点的结合能量和亲和力。

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