Ligand Effects on the [Cu(PhO)(PhOH)]+ Redox Active Complex

被引：14

作者：

Rezabal, Elixabete ^{[1
]}

Duchackova, Lucie ^{[2
]}

Milko, Petr ^{[3
]}

Holthausen, Max C. ^{[1
]}

Roithova, Jana ^{[2
]}

机构：

[1] Goethe Univ Frankfurt, Inst Anorgan & Analyt Chem, D-60438 Frankfurt, Germany

[2] Charles Univ Prague, Dept Organ & Nucl Chem, Fac Sci, Prague 12840 2, Czech Republic

[3] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

来源：

INORGANIC CHEMISTRY | 2010年 / 49卷 / 18期

关键词：

GAUSSIAN-BASIS SETS; GALACTOSE-OXIDASE; ELECTRON-TRANSFER; COPPER COORDINATION; ION CHEMISTRY; METAL SITES; ATOMS LI; MODELS; BLUE; SOLVATION;

D O I：

10.1021/ic100952q

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：8421 / 8429

页数：9

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