{"title":"Binding of Base-Stabilized Borylenes with Transition Metals and Formation of Metal Only Lewis Pairs","authors":"Barsha Chakraborty, Raj Rishi Hazarika, Holger Braunschweig, Ashwini Kumar Phukan","doi":"10.1039/d4dt02914c","DOIUrl":null,"url":null,"abstract":"Computational investigations employing Density Functional Theory (SMD(benzene)-M06-2X-D3/6-311+G*) predict that stable metal-free mono (Lewis base)-stabilized borylenes could strongly bind with transition metal (Fe and Ni) complexes. The binding results in increase in the Lewis basicity of the metal centers thus facilitating the formation of metal only Lewis pairs (MOLPs) of the form [L(CO)4Fe→GaCl3] and [L(CO)3Ni→GaCl3] (L=electron donating ligands). Further, the binding of different ligands with the metals as well as bonding in the MOLPs have been further investigated with the help of QTAIM and EDA-NOCV analyses.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"11 1","pages":""},"PeriodicalIF":3.5000,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Dalton Transactions","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4dt02914c","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
Computational investigations employing Density Functional Theory (SMD(benzene)-M06-2X-D3/6-311+G*) predict that stable metal-free mono (Lewis base)-stabilized borylenes could strongly bind with transition metal (Fe and Ni) complexes. The binding results in increase in the Lewis basicity of the metal centers thus facilitating the formation of metal only Lewis pairs (MOLPs) of the form [L(CO)4Fe→GaCl3] and [L(CO)3Ni→GaCl3] (L=electron donating ligands). Further, the binding of different ligands with the metals as well as bonding in the MOLPs have been further investigated with the help of QTAIM and EDA-NOCV analyses.
期刊介绍：
Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.
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