Journal
INORGANIC CHEMISTRY
Volume 49, Issue 18, Pages 8421-8429Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic100952q
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Funding
- Grant Agency of the Academy of Sciences of the Czech Republic [KJB400550704]
- Grant agency of the Czech Republic [203/08/1487]
- Ministry of Education of the Czech Republic [MSM0021620857]
- Deutsche Forschungsgemeinschaft [TR-SFB 49]
- Frankfurt Center for Scientific Computing
- HHLR Darmstadt
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Under gas phase conditions, the [Cu(PhO)(PhOH)](+) complex is composed of copper(I), a phenoxy radical bound via the oxygen atom, and a phenol bound via the aromatic ring. Effects of additional ligand coordination on the molecular and electronic structure of the complex [Cu(PhO)(PhOH)](+) are investigated by mass spectrometric and quantum chemical means for [Cu(PhO)L](+) (L = H2O, CH3OH, tetrahydrofuran, NH3, pyridine, imidazole, 1,2-dimethoxyethylene, N,N,N',N'-tetramethylethylenediamine, pyrrole, and thiophene) and [Cu(PhO)(PhOH)Ln](+) (L = H2O, NH3, and 4-methylimidazole) models. The nature and number of additional ligands critically influences the spin distribution in the complex, which is sensitively reflected by the phenoxy CO stretching mode.
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