Characterization of redox states of Ru(OH 2)(Q)(tpy) 2+ (Q = 3,5-di-ferf-butyl-1,2-benzoquinone, tpy = 2,2′:6′, 2′′-terpyridine) and related species through experimental and theoretical studies

Ming Kang Tsai, Jonathan Rochford, Dmitry E. Polyansky, Tohru Wada, Koji Tanaka, Etsuko Fujita, James T. Muckerman

研究成果: 雜誌貢獻期刊論文同行評審

64 引文 斯高帕斯(Scopus)

摘要

The redox states of Ru(OH 2)(Q)(tpy) 2+ (Q = 3,5-di-fert-butyl-l,2-benzoquinone, tpy = 2,2′:6′,2′′- terpyridine) are investigated through experimental and theoretical UV-vis spectra and Pourbalx diagrams. The electrochemical properties are reported for the species resulting from deprotonatlon and redox processes in aqueous solution. The formal oxidation states of the redox couples In the various Intermediate complexes are systematically assigned using electronic structure theory. The controversy over the electronic assignment of ferromagnetic vs. antiferromagnetic coupling Is investigated through comparison of ab Initio methods and the broken-symmetry density functional theory (DFT) approach. The various pK a values and reduction potentials, including the consideration of proton-coupled electron-transfer (PCET) processes, are calculated, and the theoretical version of the Pourbaix diagram is constructed In order to elucidate and assign several previously ambiguous regions In the experimental diagram.

原文英語
頁(從 - 到)4372-4383
頁數12
期刊Inorganic Chemistry
48
發行號10
DOIs
出版狀態已發佈 - 2009 五月 18

ASJC Scopus subject areas

  • 物理與理論化學
  • 無機化學

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