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[(CHBr)Fe], [(CHBr)Fe] 和 [(CBr)(CBrHgBr)Fe]的分离与晶体和分子结构。

Isolation and crystal and molecular structures of [(CHBr)Fe], [(CHBr)Fe] and [(CBr)(CBrHgBr)Fe].

机构信息

Chemistry, Ludwig-Maximilians-University Munich, Butenandtstrasse 5-13, Munich, D-81377, Germany.

出版信息

Acta Crystallogr C Struct Chem. 2022 Nov 1;78(Pt 11):578-590. doi: 10.1107/S205322962200955X. Epub 2022 Oct 13.

DOI:10.1107/S205322962200955X
PMID:36331882
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9635591/
Abstract

The reaction of [(CHBr)Fe] with lithium tetramethylpiperidinide (LiTMP) in a 1:10 molar ratio in tetrahydrofuran yields, after quenching with CHBr, a mixture of the polybromoferrocenes [CHBrFe] with n = 4-9, from which single crystals of bis(1,2,3-tribromocyclopentadienyl)iron(II), [Fe(CHBr)], and bis(1,2,3,4-tetrabromocyclopentadienyl)iron(II), [Fe(CHBr)Fe], were obtained by a combination of chromatography and fractional crystallization. Treatment of `[C(HgOAc)Fe]' with KBr yields a mixture of polybromoferrocenes [CHBrFe] with n = 8-10 and bromomercurioferrocenes [CHBr(HgBr)Fe] with n = 7-9, from which single crystals of (1-bromomercurio-2,3,4,5-tetrabromocyclopentadienyl)(1,2,3,4,5-pentabromocyclopentadienyl)iron(II), [FeHgBr(CBr)(CBr)], were obtained by fractional crystallization. The crystal structures of all the compounds show Br...Br, Br...H and sometimes Br...Cp...π (Cp is a ring centroid) interactions, as well as π-π interactions. The findings are supported by Hirshfeld analyses.

摘要

[(CHBr)Fe]与锂四甲基哌啶（LiTMP）在 1:10 的摩尔比下在四氢呋喃中反应，用 CHBr 淬灭后，得到 n=4-9 的多溴化二茂铁[CHBrFe]的混合物，从该混合物中通过色谱法和分步结晶的组合，获得了双(1,2,3-三溴环戊二烯基)铁(II)，[Fe(CHBr)]，和双(1,2,3,4-四溴环戊二烯基)铁(II)，[Fe(CHBr)Fe]的单晶。用 KBr 处理`[C(HgOAc)Fe]'，得到 n=8-10 的多溴化二茂铁[CHBrFe]和 n=7-9 的溴汞化二茂铁[CHBr(HgBr)Fe]的混合物，从该混合物中通过分步结晶获得(1-溴汞-2,3,4,5-四溴环戊二烯基)(1,2,3,4,5-五溴环戊二烯基)铁(II)，[FeHgBr(CBr)(CBr)]的单晶。所有化合物的晶体结构都显示出 Br...Br、Br...H 以及有时 Br...Cp...π（Cp 是环质心）相互作用，以及π-π相互作用。这些发现得到了 Hirshfeld 分析的支持。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/1a225013847f/c-78-00578-fig15.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/94332bb7d1fd/c-78-00578-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/826403f18d2f/c-78-00578-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/5a75ead0749e/c-78-00578-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/d2976a0955ab/c-78-00578-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/25e855766834/c-78-00578-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/4103d0ee6e1e/c-78-00578-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/1551a41a9a7f/c-78-00578-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/04cbe2c82b38/c-78-00578-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/69994b33f249/c-78-00578-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/c32f596f53aa/c-78-00578-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/3fc311f394a0/c-78-00578-fig11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/9047b38fcfed/c-78-00578-fig12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/6904c16504b0/c-78-00578-fig13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/d967f868a1d0/c-78-00578-fig14.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/1a225013847f/c-78-00578-fig15.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/94332bb7d1fd/c-78-00578-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/826403f18d2f/c-78-00578-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/5a75ead0749e/c-78-00578-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/d2976a0955ab/c-78-00578-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/25e855766834/c-78-00578-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/4103d0ee6e1e/c-78-00578-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/1551a41a9a7f/c-78-00578-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/04cbe2c82b38/c-78-00578-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/69994b33f249/c-78-00578-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/c32f596f53aa/c-78-00578-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/3fc311f394a0/c-78-00578-fig11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/9047b38fcfed/c-78-00578-fig12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/6904c16504b0/c-78-00578-fig13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/d967f868a1d0/c-78-00578-fig14.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2fb6/9635591/1a225013847f/c-78-00578-fig15.jpg

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