NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate

Dikmen Gokhan; Alver Ozgur

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NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate

机译：丙烯酸4-乙酰氧基苯乙酯的核磁共振、傅里叶变换红外光谱研究及分子对接研究

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Conformational, structural, vibrational spectroscopic properties and nuclear magnetic chemical shift values of 4-acetoxyphenethyl acrylate (4APA) were investigated using spectroscopic and theoretical approaches including FT-IR and NMR spectroscopes and quantum chemical calculations. FT-IR spectroscopic measurement was carried out between 3500 cm(-1) - 1400 cm(-1). Geometric parameters, vibrational wavenumbers and nuclear magnetic chemical shift values were estimated using B3LYP hybrid density functional theory method with 6-311++G(d, p) basis set. H-1, C-13, APT and HETCOR NMR experiments of 4APA were obtained in DMSO solution. For a quantitative description of vibrational wavenumbers, total energy distribution (TED) values with scaled quantum mechanical (SQM) method were calculated. Moreover, molecular docking study of title molecule was theoretically carried out using Auto Dock Vina Program.

机译：采用傅里叶变换红外光谱仪、核磁共振光谱仪和量子化学计算等光谱和理论方法研究了4-乙酰氧基苯乙基丙烯酸酯（4APA）的构象、结构、振动光谱特性和核磁化学位移值。傅里叶变换红外光谱测量在3500 cm（-1）-1400 cm（-1）之间进行。采用B3LYP杂化密度泛函理论方法，以6-311++G（d， p）为基集，估算了几何参数、振动波数和核磁化学位移值。在DMSO溶液中对4APA进行了H-1、C-13、APT和HETCOR NMR实验。为了定量描述振动波数，计算了标度量子力学（SQM）方法的总能量分布（TED）值。此外，使用Auto Dock Vina程序在理论上对标题分子进行了分子对接研究。

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《Journal of theoretical & computational chemistry》 |2017年第3期|共15页
作者
Dikmen Gokhan; Alver Ozgur;
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作者单位

Eskisehir Osmangazi Univ, Applicat & Res Ctr ARUM, Cent Res Lab, Eskisehir, Turkey;

Anadolu Univ, Sci Fac, Dept Phys, Eskisehir, Turkey;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
4-acetoxyphenethyl acrylate; infrared and NMR spectra; molecular structure; DFT; molecular docking;

机译：丙烯酸-4-乙酰氧基苯乙酯;红外和核磁共振波谱;分子结构;DFT;分子对接;

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NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate

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