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<p>Understanding the structure of Ru(V)-oxo species is crucial for designing novel catalysts for sustainable energy applications, such as water splitting for green hydrogen production. This study reports the EPR detection of a Ru(V)-oxo intermediate stabilized by terpyridine and phenanthroline carboxylate ligands. The interaction between the carboxylate group and the ruthenium center, along with PCET-dependent hemilability under oxidative conditions, plays a critical role in achieving the high-valent state. Subtle changes in the coordination environment around the central metal also proved to be essential. Low-temperature NMR, high-resolution mass spectrometry, UV–Vis spectroscopy, and density functional theory calculations support these findings.</p>

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Carboxylate and coordination influence on the formation of an active RuV Oxo species

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年2月18日

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  • Jamal El-Abid,
  • Kevin M. Dorst,
  • Andrew K. Inge,
  • Oscar Verho,
  • Varun Kundi,
  • Priyank V. Kumar,
  • Anders Thapper,
  • Biswanath Das

摘要

Understanding the structure of Ru(V)-oxo species is crucial for designing novel catalysts for sustainable energy applications, such as water splitting for green hydrogen production. This study reports the EPR detection of a Ru(V)-oxo intermediate stabilized by terpyridine and phenanthroline carboxylate ligands. The interaction between the carboxylate group and the ruthenium center, along with PCET-dependent hemilability under oxidative conditions, plays a critical role in achieving the high-valent state. Subtle changes in the coordination environment around the central metal also proved to be essential. Low-temperature NMR, high-resolution mass spectrometry, UV–Vis spectroscopy, and density functional theory calculations support these findings.