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  Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors That Determine the Ground State

Woertink, J. S., Tian, L., Maiti, D., Lucas, H. R., Himes, R. A., Karlin, K. D., et al. (2010). Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors That Determine the Ground State. Inorganic Chemistry, 49(20), 9450-9459. doi:10.1021/ic101138u.

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 Creators:
Woertink, Julia S.1, Author
Tian, Li1, Author
Maiti, Debabrata2, Author
Lucas, Heather R.2, Author
Himes, Richard A.2, Author
Karlin, Kenneth D.2, 3, Author
Neese, Frank4, Author              
Würtele, Christian5, Author
Holthausen, Max C.6, Author
Bill, Eckhard7, Author              
Sundermeyer, Jörg8, Author
Schindler, Siegfried5, Author
Solomon, Edward I.1, Author
Affiliations:
1Department of Chemistry, Stanford University, Stanford, California 94305, ou_persistent22              
2Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, ou_persistent22              
3Department of Bioinspired Science, Ewha Womans University, Seoul 120-750, Korea, ou_persistent22              
4Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              
5Institut für Anorganische und Analytische Chemie, Justus-Liebig-Universität Giessen, Heinrich-Buff-Ring 58, 35392 Giessen, Germany, ou_persistent22              
6Institut für Anorganische und Analytische Chemie der Johann Wolfgang Goethe-Universität Frankfurt, D-60438 Frankfurt/Main, Germany, ou_persistent22              
7Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society, ou_3023881              
8Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany, ou_persistent22              

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 Abstract: A variety of techniques including absorption, magnetic circular dichroism (MCD), variable-temperature, variable-field MCD (VTVH-MCD), and resonance Raman (rR) spectroscopies are combined with density functional theory (DFT) calculations to elucidate the electronic structure of the end-on (η1) bound superoxo-Cu(II) complex [TMG3trenCuO2]+ (where TMG3tren is 1,1,1-tris[2-[N2-(1,1,3,3-tetramethylguanidino)]ethyl]amine). The spectral features of [TMG3trenCuO2]+ are assigned, including the first definitive assignment of a superoxo intraligand transition in a metal-superoxo complex, and a detailed description of end-on superoxo-Cu(II) bonding is developed. The lack of overlap between the two magnetic orbitals of [TMG3trenCuO2]+ eliminates antiferromagnetic coupling between the copper(II) and the superoxide, while the significant superoxo π*σ character of the copper dz2 orbital leads to its ferromagnetically coupled, triplet, ground state.

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Language(s): eng - English
 Dates: 2010-06-062010-09-212010-10-18
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic101138u
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 49 (20) Sequence Number: - Start / End Page: 9450 - 9459 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669