Effects of tris(pyrazolyl)borato ligand substituents on dioxygen activation and stabilization by copper compounds

Authors

Gabriel Aullón, Universitat de Barcelona
Sergiu M. Gorun, New Jersey Institute of Technology
Santiago Alvarez, Universitat de Barcelona

Document Type

Article

Publication Date

5-1-2006

Abstract

Dinuclear [Cu2(μ-O)2(Tp^R,R′) 2] complexes, analogues of the active site of oxyhemocyanin, are theoretically studied, and the effect of the substituents of the tris(pyrazolyl)borate ligands, Tp^R,R′, is analyzed. Density functional theory calculations reveal that the type of bridging oxygen, peroxo, or bisoxo is strongly influenced by the nature and position of the R substituents because of variable substituent⋯bridging oxygen interactions, as well as electronic effects. The electronic effects of ligands at the 5 position are not significant, but peroxo complexes are favored by electron-withdrawing groups at the 3 position while bisoxo ones are strongly sterically disfavored. © 2006 American Chemical Society.

Identifier

33646401535 (Scopus)

Publication Title

Inorganic Chemistry

External Full Text Location

https://doi.org/10.1021/ic0519279

ISSN

00201669

PubMed ID

16634590

First Page

3594

Last Page

3601

Issue

9

Volume

45

Recommended Citation

Aullón, Gabriel; Gorun, Sergiu M.; and Alvarez, Santiago, "Effects of tris(pyrazolyl)borato ligand substituents on dioxygen activation and stabilization by copper compounds" (2006). Faculty Publications. 18986.
https://digitalcommons.njit.edu/fac_pubs/18986