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首页> 外文期刊>RSC Advances >Heteroaryl chalcone allied triazole conjugated organosilatranes: synthesis, spectral analysis, antimicrobial screening, photophysical and theoretical investigations
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Heteroaryl chalcone allied triazole conjugated organosilatranes: synthesis, spectral analysis, antimicrobial screening, photophysical and theoretical investigations

机译：杂芳基Cholcone亚胆三唑共轭有机硅烷：合成，光谱分析，抗微生物筛查，光物理和理论研究

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摘要

A series of heteroaryl tethered triazole conjoined organosilatranes were synthesized following an archetypal click reaction. The reaction sequence follows the initial generation of acetylinic Schiff bases (3a-3c, 4a-4c) which undergo 3 + 2 cycloaddition with 3-azidopropyltriethoxysilane (3-AzPTES) to give organotriethoxysilanes (5a-5c, 6a-6c) which were ultimately amended into their five-membered organosilatrane descendants (7a-7c, 8a-8c). The synthesized compounds were fully characterized by IR, H-1, C-13, mass spectrometry techniques and elemental analysis. Also, the complete structure elucidation of 7a and 8a was achieved via X-ray crystallography. The photophysical studies of the entire sequence of organosilatranes were performed in solvents of varying polarity to gain an insight into their solvatochromic behaviour. The results reveal that the molecules display trivial positive solvatochromism suggesting a high dipole moment of the excited state that has also been concurrently supported by the results derived from the Lippert-Mataga equation. Further, the molecular structures and photophysical properties of the organosilatranes were also studied theoretically by applying the IEFPCM model that mimics the desired solvent in combination with the TDDFT approach. Theoretical results were found to be in absolute accord with the experimental values. Additionally, several DFT based reactivity descriptors are reported presenting a meticulous view into the relative stability and reactivity of the chalcone linked organosilatranes. Further, all the organosilatranes were screened for their physiochemical and pharmacokinetic delineation by computational analysis and then investigated for their antimicrobial activities against different strains of bacteria and fungi. Compounds 8b and 8c were found to be the most potent antibacterial and antifungal agents, respectively.
机译：在镜片咔哒反应之后合成了一系列杂芳基三唑联合有机硅烷。反应序列遵循乙酰胞苷席基（3a-3c，4a-4c）的初始产生，其与3-己二丙基三乙氧基硅烷（3-α）进行3 + 2环加油，得到有机红氧基硅烷（5a-5c，6a-6c），最终修改为其五元有机硅烷后代（7a-7c，8a-8c）。通过IR，H-1，C-13，质谱技术和元素分析完全表征合成化合物。而且，通过X射线晶体学实现了7A和8A的完全结构阐明。在不同极性的溶剂中进行整个有机硅烷烷的光物理研究，以获得对其溶性多变色行为的洞察。结果表明，分子显示了普通阳性溶性溶解度，表明还通过脂肪植物 - MATAGA方程衍生的结果同时支持的激发态的高偶极力矩。此外，通过施加与TDDFT方法的组合模拟所需溶剂的IEFPCM模型，理论上，也研究了有机硅烷的分子结构和光学性质。发现理论结果是绝对符合实验值的。另外，报告了几种基于DFT基的反应性描述符，将细致的视图呈现为Chalcone连接有机硅烷的相对稳定性和反应性。此外，通过计算分析筛选所有有机硅烷的物理化学和药代动力学描绘，然后针对不同菌株和真菌的抗微生物活性进行研究。发现化合物8B和8C分别是最有效的抗菌和抗真菌剂。

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  • 来源
    《RSC Advances》 |2016年第85期|共25页
  • 作者

    Singh Gurjaspreet; Arora Aanchal; Rani Sunita; Maurya Indresh Kumar; Aulakh Darpandeep; Wriedt Mario;

  • 作者单位

    Panjab Univ Dept Chem Chandigarh 160014 India;

    Panjab Univ Dept Chem Chandigarh 160014 India;

    Panjab Univ Dept Chem Chandigarh 160014 India;

    Panjab Univ Dept Microbial Biotechnol Chandigarh 160014 India;

    Clarkson Univ Dept Chem &

    Biomol Sci Funct Mat Design &

    Xray Diffract Lab Box 5810 Potsdam NY 13699 USA;

    Clarkson Univ Dept Chem &

    Biomol Sci Funct Mat Design &

    Xray Diffract Lab Box 5810 Potsdam NY 13699 USA;

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