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  Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties

Neese, F., Ames, W., Christian, G., Kampa, M., Liakos, D. G., Pantazis, D. A., et al. (2010). Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties. In R. van Eldik, & J. Harvey (Eds.), Advances in Inorganic Chemistry (pp. 301-349). Amsterdam: Elsevier. doi:10.1016/S0898-8838(10)62008-9.

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 Creators:
Neese, Frank1, Author           
Ames, William1, Author
Christian, Gemma1, Author
Kampa, Mario1, Author
Liakos, Dimitrios G.1, Author
Pantazis, Dimitrios A.1, Author           
Roemelt, Michael1, Author           
Surawatanawong, Panida1, Author
Shengfa, Y. E.1, Author
Affiliations:
1Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              

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 Abstract: This chapter illustrate the challenges that are met in theoretical transition metal chemistry: (1) reactivity of high-valent iron-oxo sites and the challenge of multiple spin-state channels; (2) The treatment of magnetic spectroscopic observables in the case of (near) orbital degeneracy; (3) The experimentally validated description of transition metal complexes with coordinated ligand radicals; (4) The calculation of the magnetic properties of oligonuclear transition metal clusters with applications to Photosystem II. The subjects treated in the chapter are related to the fact that open-shell transition metals display a high degree of electronic complexity. This shows up in their reaction pathway that will frequently show multistate reactivity. Likewise, the magnetic and electronic properties of open-shell transition metals can be very complicated, as the case of Jahn Teller systems, and special techniques need to be employed to successfully model them. The intricate bonding situations that are created by exchange coupling (in essence, nothing but a very weak chemical bond) in metal radical systems and oligonuclear metal clusters are another area that is highly challenging to theory.

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Language(s): eng - English
 Dates: 2010-10-062010
 Publication Status: Published in print
 Pages: 49
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/S0898-8838(10)62008-9
 Degree: -

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Title: Advances in Inorganic Chemistry
Source Genre: Series
 Creator(s):
van Eldik, Rudi1, Editor
Harvey, Jeremy2, Editor
Affiliations:
1 Lehrstuhl für anorganische und analytische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Egerlandstr. 1, 91058 Erlangen, ou_persistent22            
2 School of Chemistry, University of Bristol , Cantock's Close, Bristol, U.K., ou_persistent22            
Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 62 Sequence Number: - Start / End Page: 301 - 349 Identifier: ISBN: 978-0-12-380874-5