Synthesis and Crystal Structure of a Chelating N-Heterocyclic Carbene Palladium Complex Containing N-(3-Bromopropyl)-N’-thioether di-functionalized Imidazol-2-ylidene

IF 0.6 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2024-04-08 DOI:10.1007/s10870-024-01012-7

Yongmei Xiao, Yaowen Liu, Liangru Yang, Yingjun Wang, Jinwei Yuan, Lingbo Qu

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Abstract

A chelating N-heterocyclic carbene palladium complex (3) containing N-(3-bromopropyl)-N’-thioether di-functionalized imidazol-2-ylidene was synthesized by the direct metalation of N-(3-bromopropyl)-N’-thioether di-functionalized imidazolium bromide (2) with Pd(OAc)₂ in the presence of NaOAc and NaBr at room temperature using CH₂Cl₂ as solvent. The structure was characterized by NMR, HR-MS and X-ray crystallography. The results showed that complex 3 consists of two independent molecules with configuration of S_C, R_S in molecule a, and S_C, S_S in molecule b, respectively. The crystal is triclinic, P1 space group, with a = 8.4815(3), b = 8.6338(3), c = 19.2371(7) Å, V = 1245.66(8) Å³, and Z = 2 (at 293(2)K).

Graphical Abstract

A chelating N-heterocyclic carbene palladium complex (3) consists of two independent molecules with configurations of S_C, R_S and S_C, S_S respectively has been synthesized through the direct metalation of the precursor imidazolium bromide (2).

Abstract Image

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含 N-(3-溴丙基)-N'-硫醚二官能化咪唑-2-亚基的 N-杂环羰基钯螯合物的合成及其晶体结构

在室温下，以 CH2Cl2 为溶剂，在 NaOAc 和 NaBr 的存在下，通过 N-(3-溴丙基)-N'-硫醚二官能化咪唑-2-亚基与 Pd(OAc)2 直接金属化，合成了含有 N-(3-溴丙基)-N'-硫醚二官能化咪唑-2-亚基的 N-杂环碳烯钯螯合物 (3)。通过核磁共振、HR-MS 和 X 射线晶体学对其结构进行了表征。结果表明，复合物 3 由两个独立的分子组成，分子 a 的构型分别为 SC、RS，分子 b 的构型分别为 SC、SS。晶体为三棱晶，P1 空间群，a = 8.4815(3)，b = 8.6338(3)，c = 19.2371(7)埃，V = 1245.66(8)埃3，Z = 2（293(2)K 时）。图解摘要通过直接金属化前体溴化咪唑鎓（2），合成了一种螯合 N-杂环碳烯钯配合物（3），该配合物由两个独立的分子组成，其构型分别为 SC、RS 和 SC、SS。

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.