Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen

Inorganic Chemistry
Miquel CostasJordi Benet-Buchholz

Abstract

Density functional theory (DFT) calculations have been carried out for a series of Cu(I) complexes bearing N-hexadentate macrocyclic dinucleating ligands and for their corresponding peroxo species (1c-8c) generated by their interaction with molecular O2. For complexes 1c-7c, it has been found that the side-on peroxodicopper(II) is the favored structure with regard to the bis(mu-oxo)dicopper(III). For those complexes, the singlet state has also been shown to be more stable than the triplet state. In the case of 8c, the most favored structure is the trans-1,2-peroxodicopper(II) because of the para substitution and the steric encumbrance produced by the methylation of the N atoms. Cu(II) complexes 4e, 5e, and 8e have been obtained by O2 oxidation of their corresponding Cu(I) complexes and structurally and magnetically characterized. X-ray single-crystal structures for those complexes have been solved, and they show three completely different types of Cu(II)2 structures: (a) For 4e, the Cu(II) centers are bridged by a phenolate group and an external hydroxide ligand. The phenolate group is generated from the evolution of 4c via intramolecular arene hydroxylation. (b) For 5e, the two Cu(II) centers are bridged by two hydroxide ligan...Continue Reading

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Citations

Aug 22, 2007·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·John L LewinChristopher J Cramer
Oct 31, 2008·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Mireia GüellPer E M Siegbahn
Mar 6, 2010·Expert Opinion on Drug Delivery·Albert PoaterAndrew P Worth
Apr 10, 2016·Chemistry : a European Journal·Juan Pablo MartínezAlbert Poater
Jan 26, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Oriol Martínez-FerratéPiet W N M van Leeuwen
Jun 17, 2016·ChemistryOpen·Josep DuranAlbert Poater
Sep 29, 2007·Journal of Computational Chemistry·Marcel Swart, F Matthias Bickelhaupt
Jul 11, 2008·Journal of Computational Chemistry·Albert PoaterAndrew P Worth
Jul 23, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Gemma J ChristianFeliu Maseras
Feb 16, 2016·Beilstein Journal of Organic Chemistry·Albert Poater
Feb 16, 2016·Beilstein Journal of Organic Chemistry·Julia WappelAlbert Poater
Oct 30, 2016·Angewandte Chemie·Teresa CoronaAnna Company
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Sep 11, 2021·The Journal of Physical Chemistry. B·Narendar KolimiJoshua Alper
May 16, 2007·Inorganic Chemistry·Anna CompanyMiquel Costas

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