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Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2020-11-16 , DOI: 10.1080/00387010.2020.1845213
Aslı Eşme 1
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Abstract

The title compound 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile was deliberated by proton nuclear magnetic resonance, ultraviolet-visible, and Fourier transform infrared spectroscopy techniques. The theoretical optimized geometrical parameters (bond lengths, bond angles and dihedral angles), vibrational wavenumbers, and the non-linear optical properties were calculated using the density functional theory with the Becke, 3-parameter, Lee–Yang–Parr functional method. Hirshfeld surface and two-dimensional fingerprint plot analyses have been performed to study the nature of intermolecular interactions within the crystal structure. The ultraviolet-visible spectrum, global chemical reactivity descriptors, the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies in acetonitrile solvent have performed by Time-Dependent Density Functional Theory approach. The molecular electrostatic potential used to predict the reactive sites indicates that the nitrogen atom of the nitrile group is prone to electrophilic attack, and the hydrogen atoms belonging to the amino group to nucleophilic attack. The first-order hyperpolarizability value indicates that the title compound is a useful claimant as non-linear optical material studies. The reduced density gradient function based on electron density provides a simple, clear, and practical method to research non-covalent interactions was investigated. Molecular docking studies of the title compound have been performed, which suggests that the title molecule may act as a potential anticancer agent.



中文翻译:

光谱计算,Hirshfeld表面分析和抗癌6-(4-氨基苯基)-4-(4-甲氧基苯基)-2-甲氧基烟腈的分子对接研究

摘要

通过质子核磁共振,紫外可见和傅里叶变换红外光谱技术研究标题化合物6-(4-氨基苯基)-4-(4-甲氧基苯基)-2-甲氧基烟腈。理论上最优化的几何参数(键长,键角和二面角),振动波数和非线性光学特性是使用密度泛函理论,Becke,3参数,Lee–Yang–Parr函数法来计算的。进行了Hirshfeld表面和二维指纹图分析,以研究晶体结构内分子间相互作用的性质。紫外线-可见光谱,全局化学反应性描述符,乙腈溶剂中的最高占据分子轨道能量和最低未占据分子轨道能量是通过时变密度泛函理论方法完成的。用于预测反应位点的分子静电势表明,腈基的氮原子易于发生亲电子攻击,而氨基的氢原子则易于发生亲核攻击。一阶超极化率值表明,该标题化合物是非线性光学材料研究的有用主张。基于电子密度的密度递减梯度函数提供了一种简单,清晰,实用的方法来研究非共价相互作用。已经完成了标题化合物的分子对接研究,

更新日期:2020-11-16
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