{"title":"Density functional theory investigation for noble gases adsorption on B3C2H5 structure","authors":"Esraa Kareem Sehen Bany Mshatat , Morteza Rouhani , Hamid Saeidian","doi":"10.1016/j.poly.2024.117266","DOIUrl":null,"url":null,"abstract":"<div><div>Quantum chemical calculations were performed to study the binding affinity of the B<sub>3</sub>C<sub>2</sub>H<sub>5</sub> cluster with noble gases. The results indicate that noble gas atoms especially the heavier ones such as Xe and Kr can form stable complexes with this cluster. Detailed analysis of the interaction mechanism reveals that the noble gas atoms serve as donor fragments in the formation of Ng@B<sub>3</sub>C<sub>2</sub>H<sub>5</sub>, 2Ng@B<sub>3</sub>C<sub>2</sub>H<sub>5</sub>, and 3Ng@B<sub>3</sub>C<sub>2</sub>H<sub>5</sub> donor–acceptor complexes.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117266"},"PeriodicalIF":2.4000,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Polyhedron","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S027753872400442X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
Quantum chemical calculations were performed to study the binding affinity of the B3C2H5 cluster with noble gases. The results indicate that noble gas atoms especially the heavier ones such as Xe and Kr can form stable complexes with this cluster. Detailed analysis of the interaction mechanism reveals that the noble gas atoms serve as donor fragments in the formation of Ng@B3C2H5, 2Ng@B3C2H5, and 3Ng@B3C2H5 donor–acceptor complexes.
期刊介绍：
Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry.
Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
