Spectroscopic and computational characterization of CuII-OOR (R = H or cumyl) complexes bearing a Me6-tren ligand

Yu Jin Choi, Kyung Bin Cho, Minoru Kubo, Takashi Ogura, Kenneth D. Karlin, Jaeheung Cho, Wonwoo Nam

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

A copper(ii)-hydroperoxo complex, [Cu(Me6-tren)(OOH)] + (2), and a copper(ii)-cumylperoxo complex, [Cu(Me 6-tren)(OOC(CH3)2Ph)]+ (3), were synthesized by reacting [Cu(Me6-tren)(CH3CN)]2+ (1) with H2O2 and cumyl-OOH, respectively, in the presence of triethylamine. These intermediates, 2 and 3, were successfully characterized by various physicochemical methods such as UV-vis, ESI-MS, resonance Raman and EPR spectroscopies, leading us to propose structures of the Cu(ii)-OOR species with a trigonal-bipyramidal geometry. Density functional theory (DFT) calculations provided geometric and electronic configurations of 2 and 3, showing trigonal bipyramidal copper(ii)-OOR geometries. These copper(ii)-hydroperoxo and -cumylperoxo complexes were inactive in electrophilic and nucleophilic oxidation reactions.

Original languageEnglish
Pages (from-to)2234-2241
Number of pages8
JournalDalton Transactions
Volume40
Issue number10
DOIs
StatePublished - 14 Mar 2011

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