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首页> 外文期刊>RSC Advances >Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, H-1-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme
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Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, H-1-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme

机译：2-（4-氟苯基）-2-（4-氟苯基氨基）乙腈的合成，光谱表征，X射线分析和光谱特征的理论研究（FT-IR，H-1-NMR），化学反应性，NBO分析并与IDO酶对接

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摘要

A new fluorinated alpha-aminonitrile compound, namely, 2-(4-fluorophenyl)-2-(4-fluorophenylamino) acetonitrile (C14H10F2N2), has been synthesized following a 'green protocol' and characterized on the basis of its elemental, detailed spectral and X-ray crystallographic analyses. The compound crystallizes in orthorhombic space group Pbca. The crystal structure has been solved by direct methods using single-crystal X-ray diffraction data obtained at room temperature and refined by full-matrix least-squares procedures to a final R-value of 0.0498 for 1430 observed reflections. The title compound has also been studied by means of theoretical calculations. The equilibrium geometry of alpha-aminonitrile has been obtained and analyzed using the DFT-B3LYP/6-311++G(d,p) method. Vibrational and NMR analyses have been performed by comparing calculated spectra with experimental observations. The reactivity of the title molecule is explained using various local as well as global molecular descriptors, and reactivity surfaces have also been analyzed. A molecular docking study of the title molecule in indoleamine 2,3-dioxygenase enzyme has also been carried out.
机译：按照“绿色方案”合成了一种新型的氟化α-氨基腈化合物，即2-（4-氟苯基）-2-（4-氟苯基氨基）乙腈（C14H10F2N2），并根据其元素，详细的光谱进行了表征和X射线晶体学分析。该化合物在正交晶空间群Pbca中结晶。通过使用在室温下获得的单晶X射线衍射数据的直接方法解决了晶体结构，并通过全矩阵最小二乘法将其精炼为14498次观察到的反射的最终R值为0.0498。还已经通过理论计算研究了标题化合物。已使用DFT-B3LYP / 6-311 ++ G（d，p）方法获得并分析了α-氨基腈的平衡几何形状。通过将计算的光谱与实验观察结果进行比较，进行了振动和NMR分析。标题分子的反应性使用各种局部和全局分子描述符进行了解释，还对反应性表面进行了分析。还已经进行了吲哚胺2，3-二加氧酶中标题分子的分子对接研究。

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