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  The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5 Complexes

Krahe, O., Neese, F., & Streubel, R. (2009). The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5 Complexes. Chemistry – A European Journal, 15(11), 2594-2601. doi:10.1002/chem.200801494.

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 Creators:
Krahe, Oliver1, Author
Neese, Frank1, Author           
Streubel, Rainer2, Author
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              
2Institut für Anorganische Chemie der Rheinischen Friedrich‐Wilhelms‐Universität Bonn, Gerhard‐Domagk‐Strasse 1, 53121 Bonn (Germany), ou_persistent22              

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Free keywords: coupled-cluster theory; density functional calculations; oxaphosphiranes; ring-opening reactions; transition states
 Abstract: Opening gambit: A high‐level theoretical study on the relative stabilities of oxaphosphirane isomers and their Cr(CO)5 complexes is reported (see picture). Furthermore, thermodynamics and kinetics of possible ring‐opening reactions of these complexes in the presence of a {Cp2TiIIICl} fragment are theoretically investigated. The C-O bond cleavage is predicted to be the most efficient pathway, thus leading to reactive intermediates that are attractive for synthetic applications.

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Language(s): eng - English
 Dates: 2008-07-232009-02-232009-03-02
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/chem.200801494
 Degree: -

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Title: Chemistry – A European Journal
  Other : Chem. – Eur. J.
  Other : Chem. Eur. J.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 15 (11) Sequence Number: - Start / End Page: 2594 - 2601 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058