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, Oliver; Neese, Frank; Streubel, Rainer

doi:10.1002/chem.200801494

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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

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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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-3340-6

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 {Cp₂Ti^IIICl} 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.