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Coexistence of two thermally induced intramolecular electron transfer processes in a series of metal complexes [M(Cat-N-BQ)(Cat-N-SQ)]/[M(Cat-N-BQ)2] (M=Co, Fe, and Ni) bearing non-innocent catechol-based ligands: a combined experimental and theoretical study

AuthorsEvangelio, Emi ; Sutter, Jean-Pascal; Robert, V.; Ruiz Molina, Daniel
KeywordsElectron transfer
Magnetic properties
Mixed-valent compounds
Valence tautomerism
Issue DateJun-2010
CitationChemistry - A European Journal 16(22): 6666-6677 (2010)
AbstractThe different thermally induced intermolecular electron transfer (IET) processes that can take place in the series of complexes [M(Cat-N-BQ)(Cat-N-SQ)]/[M(Cat-N-BQ)2], for which M=Co (2), Fe (3) and Ni(4), and Cat-N-BQ and Cat-N-SQ denote the mononegative (Cat-N-BQ−) or dinegative (Cat-N-SQ2−) radical forms of the tridentate Schiff-base ligand 3,5-di-tert-butyl-1,2-quinone-1-(2-hydroxy-3,5-di-tert-butylphenyl)imine, have been studied by variable-temperature UV/Vis and NMR spectroscopies. Depending on the metal ion, rather different behaviors are observed. Complex 2 has been found to be one of the few examples so far reported to exhibit the coexistence of two thermally induced electron transfer processes, ligand-to-metal (IETLM) and ligand-to-ligand (IETLL). IETLL was only found to take place in complex 3, and no IET was observed for complex 4. Such experimental studies have been combined with ab initio wavefunction-based CASSCF/CASPT2 calculations. Such a strategy allows one to solicit selectively the speculated orbitals and to access the ground states and excited-spin states, as well as charge-transfer states giving additional information on the different IET processes.
Description12 páginas, 9 figuras, 1 tabla.-- et al.
Publisher version (URL)http://dx.doi.org/10.1002/chem.200902568
Appears in Collections:(CIN2) Artículos
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