s-和d-金属双锥体和夹层配合物的诱导芳构性和电子计数规则

T. Gribanova, R. M. Minyaev, V. Minkin
{"title":"s-和d-金属双锥体和夹层配合物的诱导芳构性和电子计数规则","authors":"T. Gribanova, R. M. Minyaev, V. Minkin","doi":"10.2174/1874364101105010062","DOIUrl":null,"url":null,"abstract":"Structures and stability of an extended series of bipyramidal, sandwich and sandwich-bipyramidal mixed complexes formed by conjugated cyclic hydrocarbons (CH)n with s(Li, Na, K, Be, Mg, Ca) and d(Cr, Mn, Fe) metals have been studied using DFT B3LYP/6-311+G(df,p) calculations. Stable structures of the compounds satisfy a general (6n + 6d + 12c) electron-count rule, where n stands for total number of the basal hydrocarbon rings, d is total number of d-metal centers (or separate sandwich moieties) and is total number of apical metal-carbonyl groups. It is shown that stabilization of the studied polyhedral organometallic structures (induced aromaticity) is caused by filling 6 -electronic shells of basal (4-6)-membered cycles provided by donation of additional electrons from metal centers thereby acquiring closed 18-","PeriodicalId":23020,"journal":{"name":"The Open Organic Chemistry Journal","volume":"24 1","pages":"62-78"},"PeriodicalIF":0.0000,"publicationDate":"2011-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"7","resultStr":"{\"title\":\"Induced Aromaticity and Electron-Count Rules for Bipyramidal and Sandwich Complexes of s- and d-Metals\",\"authors\":\"T. Gribanova, R. M. Minyaev, V. Minkin\",\"doi\":\"10.2174/1874364101105010062\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Structures and stability of an extended series of bipyramidal, sandwich and sandwich-bipyramidal mixed complexes formed by conjugated cyclic hydrocarbons (CH)n with s(Li, Na, K, Be, Mg, Ca) and d(Cr, Mn, Fe) metals have been studied using DFT B3LYP/6-311+G(df,p) calculations. Stable structures of the compounds satisfy a general (6n + 6d + 12c) electron-count rule, where n stands for total number of the basal hydrocarbon rings, d is total number of d-metal centers (or separate sandwich moieties) and is total number of apical metal-carbonyl groups. It is shown that stabilization of the studied polyhedral organometallic structures (induced aromaticity) is caused by filling 6 -electronic shells of basal (4-6)-membered cycles provided by donation of additional electrons from metal centers thereby acquiring closed 18-\",\"PeriodicalId\":23020,\"journal\":{\"name\":\"The Open Organic Chemistry Journal\",\"volume\":\"24 1\",\"pages\":\"62-78\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2011-09-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"7\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Open Organic Chemistry Journal\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2174/1874364101105010062\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Open Organic Chemistry Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2174/1874364101105010062","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 7

摘要

采用DFT B3LYP/6-311+G(df,p)计算,研究了共轭环烃(CH)n与s(Li, Na, K, Be, Mg, Ca)和d(Cr, Mn, Fe)金属形成的扩展系列双锥体、夹心体和夹心-双锥体混合配合物的结构和稳定性。化合物的稳定结构满足一般的(6n + 6d + 12c)电子计数规则,其中n为基础烃类环的总数,d为d-金属中心(或单独的夹层部分)的总数和顶端金属羰基的总数。结果表明,所研究的多面体有机金属结构的稳定性(诱导芳香性)是由金属中心提供的额外电子填充基础(4-6)元循环的6 -电子壳层从而获得封闭的18-引起的
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Induced Aromaticity and Electron-Count Rules for Bipyramidal and Sandwich Complexes of s- and d-Metals
Structures and stability of an extended series of bipyramidal, sandwich and sandwich-bipyramidal mixed complexes formed by conjugated cyclic hydrocarbons (CH)n with s(Li, Na, K, Be, Mg, Ca) and d(Cr, Mn, Fe) metals have been studied using DFT B3LYP/6-311+G(df,p) calculations. Stable structures of the compounds satisfy a general (6n + 6d + 12c) electron-count rule, where n stands for total number of the basal hydrocarbon rings, d is total number of d-metal centers (or separate sandwich moieties) and is total number of apical metal-carbonyl groups. It is shown that stabilization of the studied polyhedral organometallic structures (induced aromaticity) is caused by filling 6 -electronic shells of basal (4-6)-membered cycles provided by donation of additional electrons from metal centers thereby acquiring closed 18-
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
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信