胆固醇和硫代胆固醇的双配体配合物与银纳米簇:实验数据和dft建模

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY
Ya. A. Gromova, A. Yu. Ermilov, T. I. Shabatina
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引用次数: 0

摘要

“银-胆固醇”(Ag-Ch)和“银-硫胆固醇”(Ag-TCh)体系的TEM实验数据显示,形成的银纳米团簇尺寸分别为(6.0±0.5)nm和(2.0±0.5)nm。由于供体-受体或与胆甾配体的静电相互作用,系统的超分子组织导致在可见光和近红外光谱区形成具有等离子体吸收的细长螺旋聚集体。采用DFT /B3LYP5方法模拟了含胆甾体Ch和TCh的Ag13银簇双配体配合物的结构,并与单配体配合物的结构进行了比较。含有O和s的配体通过Ag13二十面体不同侧面的顶点进行配位。比较了单配体和双配体形成模型反应的能量。发现Ag13金属团簇有附着更多配体的趋势。可以假设,随着附加配体分子的附着,该体系保留了进一步聚集的趋势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Biligand Complexes of Cholesterol and Thiocholesterol with Silver Nanoclusters: Experimental Data and DFT-Modeling

Biligand Complexes of Cholesterol and Thiocholesterol with Silver Nanoclusters: Experimental Data and DFT-Modeling

TEM experimental data for “Silver–Cholesterol” (Ag–Ch) and “Silver–Thiocholesterol” (Ag–TCh) systems showed the formation of silver nanoclusters of (6.0 ± 0.5) nm and (2.0 ± 0.5) nm in size correspondingly. Supramolecular organization of the systems due to donor-acceptor or electrostatic interactions with cholesteric ligands led to the formation of elongated helix aggregates with plasmonic absorbtion in visible and near-IR spectral regions. Using the DFT /B3LYP5 method the structures of biligand complexes of Ag13 silver cluster with cholesteric ligands Ch and TCh were modeled and compared with the structure of monoligand complexes. O- and S-containing ligands were coordinated by vertices on different sides of the Ag13 icosahedron. The energies of model reactions of the formation of monoligand and biligand complexes are compared. A tendency of the Ag13 metal cluster to attach more ligands was found out. It can be assumed that the system retains the tendency of further aggregation with the attaching of the additional ligand molecules.

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来源期刊
Moscow University Chemistry Bulletin
Moscow University Chemistry Bulletin CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
1.30
自引率
14.30%
发文量
38
期刊介绍: Moscow University Chemistry Bulletin is a journal that publishes review articles, original research articles, and short communications on various areas of basic and applied research in chemistry, including medical chemistry and pharmacology.
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