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Understanding the binding interaction of imidazole with ZnO nanomaterials and clusters

机译：了解咪唑与ZnO纳米材料和团簇的结合相互作用

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摘要

The potential applications of different nanostructured materials in biomedical nanotechnologies and the interaction of nanomaterials with bioactive molecules are of current interest. A bioactive fluorophore 1-(3,5-dimethylphenyl)-2-(furan-2-yl)-4,5-diphenyl-1H-imidazole has been synthesized and characterized by H-1 NMR, C-13 NMR and mass spectral studies. Electronic properties and the binding interactions of the fluorophore with ZnO nanocrystals of different sizes have been studied using absorption, emission, lifetime and cyclic voltammetric analysis. The strong adsorption of the imidazole on the surface of ZnO nanocrystals is likely due to the chemical affinity of azomethine nitrogen atom of the imidazole and this is likely to result in lowering the HOMO and LUMO energy levels. TEM, SEM and EDS confirm the adsorption of imidazole on the surface of ZnO nanocrystals. Theoretical investigation reveals that small ZnnOn clusters (n < 9) and their imidazole-ZnO composites are stabilized in 2D ring geometries whereas the larger cluster Zn10O10 and its imidazole-ZnO composite prefer 3D cage structures. The ring to cage crossover of ZnO clusters is studied by analyzing the Zn-<(O)over cap>-Zn and O-(Zn) over cap -O bond angles, Zn-O bond length and number of bonds. Binding energy, energy gap, binding site and adsorption strength of imidazole with different ZnO clusters show that Zn2+ of ZnO clusters prefer to bind with the azomethine nitrogen atom (N-site) relative to the other binding site (O-site).
机译：目前，不同的纳米结构材料在生物医学纳米技术中的潜在应用以及纳米材料与生物活性分子的相互作用。合成了具有生物活性的荧光团1-（3,5-二甲基苯基）-2-（呋喃-2-基）-4,5-二苯基-1H-咪唑并通过H-1 NMR，C-13 NMR和质谱进行了表征学习。使用吸收，发射，寿命和循环伏安分析研究了荧光团与不同尺寸的ZnO纳米晶体的电子性质和结合相互作用。咪唑在ZnO纳米晶体表面上的强吸附可能是由于咪唑的偶氮甲氮氮原子的化学亲和力，这很可能导致HOMO和LUMO能量水平降低。 TEM，SEM和EDS证实了咪唑在ZnO纳米晶体表面的吸附。理论研究表明，小的ZnnOn团簇（n <9）及其咪唑-ZnO复合物在2D环几何结构中稳定，而较大的团簇Zn10O10和其咪唑-ZnO复合物更喜欢3D笼状结构。通过分析Zn-<（O）在帽上> -Zn和O-（Zn）在帽-O键角，Zn-O键长度和键数上的研究，研究了ZnO簇的环-笼交叉。咪唑与不同的ZnO团簇的结合能，能隙，结合位点和吸附强度表明，相对于其他结合位点（O-位点），ZnO团簇的Zn2 +更倾向于与甲亚胺氮原子（N-位点）结合。

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