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Y-shaped potential third-order nonlinear optical material – 3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: an analysis of structural, spectroscopic and docking studies
New Journal of Chemistry ( IF 3.3 ) Pub Date : 2020-09-28 , DOI: 10.1039/d0nj02658a
Nuthalapati Poojith 1, 2, 3 , Krishna Murthy Potla 3, 4, 5, 6, 7 , Francisco A. P. Osório 8, 9, 10, 11, 12 , Clodoaldo Valverde 11, 13, 14, 15, 16 , Suneetha Vankayalapati 1, 2, 3, 4, 17 , P. A. Suchetan 3, 18, 19, 20, 21 , M. Raja 3, 22, 23, 24
Affiliation  

The present work reports an analysis of the structure, spectroscopic signatures, nonlinear optical properties and docking studies of synthesized 3-(2-amino-2-oxoethyl)-5-methylhexanoic acid (abbreviated as AOEMHA) with the empirical formula C19H17NO3. The structure in the solid state determined by the single crystal X-ray diffraction technique revealed that AOEMHA is Y-shaped with the methine carbon atom acting as a junction point. The dihedral angles between the three segments forming the Y-shaped structure are 77.7(3)°, 86.2(9)° and 19.9(2)°. In the crystal structure, the O–H⋯O and N–H⋯O hydrogen bonded chains result in an infinite two-dimensional architecture parallel to the ac-plane. Intermolecular interactions were further visualized and topologically analyzed (using the quantum theory of atoms in molecules) with the support of the Crystal Explorer and Multiwfn program. The reactivity parameters (the frontier molecular orbital, molecular electrostatic surface potential, atomic charges and Fukui function) and topological studies (localized orbital locator and electron localization function) were also estimated for the investigated compound. For hydrogen and all the other single acyclic bonds, bond dissociation energy calculations have been performed to assess the possible degradation properties by the autoxidation mechanism. The linear refractive index and the third-order nonlinear susceptibility (χ(3)) are calculated as a function of the electric field frequency by using the supermolecule approach (SM) at the DFT/CAM-B3LYP/aug-cc-pVTZ level for analyzing the nonlinear optical properties in a simulated crystalline environment. The χ(3) value for the AOEMHA crystal at ω = 0.086 a.u. is significant when compared to experimental results from other organic crystals which demonstrate the opportunities for the AOEMHA crystal as a nonlinear optical (NLO) material. Molecular docking studies were performed with AKR1C3 inhibitors for the AOEMHA compound.

中文翻译:

Y形潜在的三阶非线性光学材料– 3-(2-氨基-2-氧代乙基)-5-甲基己酸:结构,光谱和对接研究的分析

本工作报告了合成的具有经验式C 19 H 17的3-(2-氨基-2-氧代乙基)-5-甲基己酸(缩写为AOEMHA)的结构,光谱特征,非线性光学性质和对接研究的分析NO 3。通过单晶X射线衍射技术确定的固态结构表明,AOEMHA是Y形的,次甲基碳原子充当结点。形成Y形结构的三个段之间的二面角为77.7(3)°,86.2(9)°和19.9(2)°。在晶体结构中,O–H⋯O和N–H⋯O氢键链形成平行于ac的无限二维结构飞机。在Crystal Explorer和Multiwfn程序的支持下,分子间的相互作用被进一步可视化和拓扑分析(使用分子中的原子量子理论)。还估计了所研究化合物的反应性参数(前沿分子轨道,分子静电表面电势,原子电荷和Fukui函数)和拓扑研究(局部轨道定位剂和电子局部函数)。对于氢和所有其他单个非环状键,已经进行了键离解能的计算,以评估通过自氧化机理可能产生的降解性能。线性折射率和三阶非线性磁化率(χ (3)通过使用DFT / CAM-B3LYP / aug-cc-pVTZ级别的超分子方法(SM)计算电场强度随电场频率的变化,以分析模拟晶体环境中的非线性光学特性。与其他有机晶体的实验结果相比,AOEMHA晶体在ω = 0.086 au时的χ (3)值非常重要,这证明了AOEMHA晶体作为非线性光学(NLO)材料的机会。使用AOEMHA化合物的AKR1C3抑制剂进行了分子对接研究。
更新日期:2020-10-17
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