Dirhenium Complex Bearing a Metalated Caffeine Ligand: Synthesis, Crystal and Electronic Structures of [Re2(CO)8(µ,η1,κ1-C5N4(CH3)3O2}(µ-H)]

IF 0.7 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2025-11-11 DOI:10.1007/s10870-025-01062-5

Mithun Chandra Sarker, Vladimir N. Nesterov, German E. Pieslinger, Shishir Ghosh

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引用次数: 0

Abstract

Treatment of [Re₂(CO)₈(NCMe)₂] with caffeine in boiling toluene produces the dirhenium hydrido-carbonyl complex [Re₂(CO)₈(µ,η¹,κ¹-C₅N₄(CH₃)₃O₂}(µ-H)] (1) in low yield. Complex 1 is formed during this reaction through a C–H bond activation of caffeine at the imidazole ring. Crystal structure of 1, determined by XRD analysis, reveals that both the metalated caffeine and hydride act in bridging capacity by spanning across the rhenium-rhenium vector. The bonding in 1 has been confirmed by DFT calculations.

Graphical abstract

A new dirhenium complex containing a metalated caffeine ligand has been isolated and structurally characterized from the reaction of [Re₂(CO)₈(NCMe)₂] with caffeine.

Abstract Image

查看原文本刊更多论文

含金属化咖啡因配体的dihenium配合物[Re2(CO)8(µ，η1,κ1-C5N4(CH3)3O2}（µ-H）]的合成、晶体和电子结构

[Re2(CO)8(NCMe)2]与咖啡因在沸水甲苯中处理后，低收率生成了氢羰基配合物[Re2(CO)8(µ，η1,κ1-C5N4(CH3)3O2}（µ-H）](1)。在这个反应中，通过在咪唑环上激活咖啡因的C-H键形成复合物1。x射线衍射（XRD）分析表明，金属化咖啡因和氢化物通过跨越铼-铼载体起到桥接作用。通过DFT计算证实了1中的键合。本文从[Re2(CO)8(NCMe)2]与咖啡因的反应中分离出一种新的含金属化咖啡因配体的镝配合物，并对其结构进行了表征。

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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.