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首页> 外文期刊>RSC Advances >Theoretical, photophysical and biological investigations of an organic charge transfer compound 2-aminobenzimidazolium-2-oxyisoindolate-1,3-dione-2-hydroxyisoindoline-1,3-dione
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Theoretical, photophysical and biological investigations of an organic charge transfer compound 2-aminobenzimidazolium-2-oxyisoindolate-1,3-dione-2-hydroxyisoindoline-1,3-dione

机译：有机电荷转移化合物2-氨基苯并咪唑-2-氧异吲哚-1,3-二酮-2-羟基异吲哚-1,3-二酮的理论，光物理和生物学研究

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摘要

An organic charge transfer compound, 2-aminobenzimidazolium-2-oxyisoindolate-1,3-dione-2-hydroxyisoindoline- 1,3-dione (ABOH), was synthesized and fully characterized using elemental analysis, FT IR and UV-Vis spectroscopic techniques. The structure of the grown crystal was determined by single crystal X-ray diffraction analysis. Structural parameters from the crystallographic and DFT studies are in good agreement with each other. HOMO-LUMO energy levels were constructed and the corresponding theoretical frontier energy gaps are calculated to realise the charge transfer occurring in the molecule. The optical transmittance data was taken from the polished crystal of ABOH and cut-off wavelength was identified by UV-Vis spectral studies. The ABOH crystal exhibits negative optical non-linearity. The sample at 62% transmittance exhibited a non-linear refractive coefficient in the order of 10(-8) cm(2) W-1, a non-linear absorption coefficient in the order of 10(-4) cm W-1 and non-linear susceptibility in the order of 10(-6) esu. These results show that the ABOH crystal has potential applications in non-linear optics. A pharmacological study of ABOH shows excellent antibacterial activity, when compared with standard drugs. Molecular docking studies were carried out in order to find the binding affinity of ABOH with cyclin-dependent kinase 2 (CDK2).
机译：合成了有机电荷转移化合物2-氨基苯并咪唑-2-氧异吲哚酸酯-1,3-二酮-2-羟基异吲哚啉-1,3-二酮（ABOH），并使用元素分析，FT IR和UV-Vis光谱技术对其进行了全面表征。通过单晶X射线衍射分析确定生长的晶体的结构。晶体学和DFT研究的结构参数彼此非常吻合。构建了HOMO-LUMO能级，并计算了相应的理论前沿能隙，以实现分子中发生的电荷转移。光学透射率数据取自ABOH的抛光晶体，并且通过UV-Vis光谱研究确定了截止波长。 ABOH晶体表现出负的光学非线性。透射率为62％的样品的非线性折射率约为10（-8）cm（2）W-1，非线性吸收系数约为10（-4）cm W-1和非线性磁化率约为10（-6）esu。这些结果表明，ABOH晶体在非线性光学中具有潜在的应用。与标准药物相比，ABOH的药理研究显示出优异的抗菌活性。为了发现ABOH与细胞周期蛋白依赖性激酶2（CDK2）的结合亲和力，进行了分子对接研究。

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