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<p>Treatment of [Re<sub>2</sub>(CO)<sub>8</sub>(NCMe)<sub>2</sub>] with caffeine in boiling toluene produces the dirhenium hydrido-carbonyl complex [Re<sub>2</sub>(CO)<sub>8</sub>(µ,η<sup>1</sup>,κ<sup>1</sup>-C<sub>5</sub>N<sub>4</sub>(CH<sub>3</sub>)<sub>3</sub>O<sub>2</sub>}(µ-H)] (<b>1</b>) in low yield. Complex <b>1</b> is formed during this reaction through a C–H bond activation of caffeine at the imidazole ring. Crystal structure of <b>1</b>, 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 <b>1</b> has been confirmed by DFT calculations.</p> Graphical abstract <p>A new dirhenium complex containing a metalated caffeine ligand has been isolated and structurally characterized from the reaction of [Re<sub>2</sub>(CO)<sub>8</sub>(NCMe)<sub>2</sub>] with caffeine.</p>

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

  • 期刊论文

  • 发表日期：

    2025年11月11日

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

摘要

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.