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Density functional calculations of dioxygen binding in mono- and dinuclear copper complexes

✍ Scribed by Attila Bérces

Book ID: 101251019
Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 225 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:6<1077::aid-qua6>3.0.co;2-s

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✦ Synopsis

We studied the electronic structure, electronic excitation energies, charge wÄw distribution, and magnetic properties of three dinuclear copper complexes, L-

x 4 2 q Ž . borate 2 and NH -Cu O 3 in two core isomers. The theoretical model 3 3 2 2 complex 3 is sufficient to describe the qualitative electronic structure and related properties of 1 and 2. The main features of the electronic structure are similar between the three systems; the electronic excitation energies between copper-and oxygen-based orbitals are insensitive to ligand effects. In addition, we studied the energetics of mononuclear complexes to determine the mechanism of the formation of 1. In the suggested mechanism the end-on mononuclear complex forms first followed by an 2 2 Ž . isomerization between the trans--1,2-O , -: -O and -O dinculear isomers.

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