银团簇与7-氨基胆固醇的相互作用：非实证研究

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY

Moscow University Chemistry Bulletin Pub Date : 2025-05-13 DOI:10.3103/S0027131425700038

Ya. A. Gromova, A. V. Solovyev, A. Yu. Ermilov, T. I. Shabatina

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引用次数: 0

摘要

利用B3LYP5参数化的密度泛函理论计算了银簇（Agn, n = 1-3, n =13）及其与7-氨基胆固醇（NCh）配合物的结构。7-氨基胆固醇配体有两个活性配位中心：N和o原子上的孤对。银- 7-氨基胆固醇配合物的几何结构和相互作用能的变化趋势取决于金属簇的大小。结果表明，在任何情况下，金属簇与氮原子的配位都是较好的。最稳定的配合物是Ag3 - nch (Ag3 - (N) - nch)，其解离能达到15.6 kcal/mol。

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Interaction of Silver Clusters with 7-Aminocholesterol: Non-Empirical Study

The structures of small silver clusters (Ag_n, n = 1–3, n =13) and their complexes with 7-aminocholesterol (NCh) are calculated using density functional theory with B3LYP5 parameterization. The 7-aminocholesterol ligand has two active coordination centers: lone pairs on the N- and O-atoms. Trends in the geometric structure and interaction energy of the silver–7-aminocholesterol complexes are evaluated depending on the size of the metal cluster. It is found that coordination of the metal cluster to the nitrogen atom is preferable in all cases. The most stable complex is Ag₃–NCh (Ag₃–(N)–NCh), for which the dissociation energy reaches 15.6 kcal/mol.

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来源期刊

Moscow University Chemistry Bulletin CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.30

自引率

14.30%

发文量

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.