{"title":"Interaction of Copper Clusters with Cholesterol and Thiocholesterol: NonEmpirical Study","authors":"A. Yu. Ermilov, Y. A. Gromova, T. I. Shabatina","doi":"10.3103/S0027131422070057","DOIUrl":null,"url":null,"abstract":"<p>The structural geometries of small copper clusters (Cu<sub>2</sub>, Cu<sub>3</sub>, Cu<sub>13</sub>) and their complexes with cholesterol (Ch) and thiocholesterol (TCh) ligands are studied by the density functional theory (DFT)/B3LYP5 method. The trends in the geometric structure and interaction energy in the copper cluster–cholesterol ligand systems depending on the size of the metal cluster are accessed. A significant difference in the structures of copper complexes from the complexes of cholesterol ligands with silver clusters is found. In the Ch–Cu<sub>13</sub> complex, the icosahedral fragment is significantly stretched along one of the axes <i>n</i> = 3. The biligand complex with the icosahedral copper cluster (TCh)<sub>2</sub>Cu<sub>13</sub> is the most stable complex.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2023-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Moscow University Chemistry Bulletin","FirstCategoryId":"1085","ListUrlMain":"https://link.springer.com/article/10.3103/S0027131422070057","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The structural geometries of small copper clusters (Cu2, Cu3, Cu13) and their complexes with cholesterol (Ch) and thiocholesterol (TCh) ligands are studied by the density functional theory (DFT)/B3LYP5 method. The trends in the geometric structure and interaction energy in the copper cluster–cholesterol ligand systems depending on the size of the metal cluster are accessed. A significant difference in the structures of copper complexes from the complexes of cholesterol ligands with silver clusters is found. In the Ch–Cu13 complex, the icosahedral fragment is significantly stretched along one of the axes n = 3. The biligand complex with the icosahedral copper cluster (TCh)2Cu13 is the most stable complex.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
