（四甲基环丁二烯）钴配合物与芳烃配体。芳烃替代：x射线衍射和量子化学研究

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Russian Chemical Bulletin Pub Date : 2024-12-06 DOI:10.1007/s11172-024-4403-7

D. A. Loginov, Yu. V. Nelyubina

{"title":"（四甲基环丁二烯）钴配合物与芳烃配体。芳烃替代：x射线衍射和量子化学研究","authors":"D. A. Loginov, Yu. V. Nelyubina","doi":"10.1007/s11172-024-4403-7","DOIUrl":null,"url":null,"abstract":"<div>The structures of the complexes [Cb*Co(η6-indane)] • PF6 (1 • PF6, Cb* = C4Me4) and [Cb*Co(η6-naphthalene)] • PF6 (2 • PF6) were determined by X-ray diffraction. The dissociation energies of Co—arene bonds in cations 1 and 2 and in related derivatives containing benzene, o-xylene, and anthracene ligands were estimated by DFT calculations. The effect of substituents in the arene ligand on the direction of the nucleophilic attack by acetonitrile during the arene replacement was analyzed.</div>","PeriodicalId":756,"journal":{"name":"Russian Chemical Bulletin","volume":"73 10","pages":"2866 - 2871"},"PeriodicalIF":1.7000,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"(Tetramethylcyclobutadiene)cobalt complexes with arene ligands. Arene replacement: X-ray diffraction and quantum chemical studies\",\"authors\":\"D. A. Loginov, Yu. V. Nelyubina\",\"doi\":\"10.1007/s11172-024-4403-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>The structures of the complexes [Cb*Co(η6-indane)] • PF6 (1 • PF6, Cb* = C4Me4) and [Cb*Co(η6-naphthalene)] • PF6 (2 • PF6) were determined by X-ray diffraction. The dissociation energies of Co—arene bonds in cations 1 and 2 and in related derivatives containing benzene, o-xylene, and anthracene ligands were estimated by DFT calculations. The effect of substituents in the arene ligand on the direction of the nucleophilic attack by acetonitrile during the arene replacement was analyzed.</div>\",\"PeriodicalId\":756,\"journal\":{\"name\":\"Russian Chemical Bulletin\",\"volume\":\"73 10\",\"pages\":\"2866 - 2871\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-12-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Chemical Bulletin\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11172-024-4403-7\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Chemical Bulletin","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11172-024-4403-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

用x射线衍射测定了配合物[Cb*Co（η - 6-茚）]•PF6（1•PF6, Cb* = C4Me4）和[Cb*Co（η - 6-萘）]•PF6（2•PF6）的结构。通过离散傅立叶变换计算，估计了阳离子1和阳离子2以及含苯、邻二甲苯和蒽配体的相关衍生物中co -芳烃键的离解能。分析了芳烃置换过程中取代基对乙腈亲核攻击方向的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

(Tetramethylcyclobutadiene)cobalt complexes with arene ligands. Arene replacement: X-ray diffraction and quantum chemical studies

The structures of the complexes [Cb*Co(η⁶-indane)] • PF₆ (1 • PF₆, Cb* = C₄Me₄) and [Cb*Co(η⁶-naphthalene)] • PF₆ (2 • PF₆) were determined by X-ray diffraction. The dissociation energies of Co—arene bonds in cations 1 and 2 and in related derivatives containing benzene, o-xylene, and anthracene ligands were estimated by DFT calculations. The effect of substituents in the arene ligand on the direction of the nucleophilic attack by acetonitrile during the arene replacement was analyzed.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Russian Chemical Bulletin 化学-化学综合

CiteScore

2.70

自引率

47.10%

发文量

257

审稿时长

3-8 weeks

期刊介绍： Publishing nearly 500 original articles a year, by leading Scientists from Russia and throughout the world, Russian Chemical Bulletin is a prominent international journal. The coverage of the journal spans practically all areas of fundamental chemical research and is presented in five sections: General and Inorganic Chemistry; Physical Chemistry; Organic Chemistry; Organometallic Chemistry; Chemistry of Natural Compounds and Bioorganic Chemistry.