Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)
Joint Authors
Source
Journal of Inorganic Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-12-29
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
The intramolecular carbene-carbonyl coupling has been investigated for the simple M(CH2)(CO)3 (M = Co, Rh, Ir) radical complexes at the DFT PBEPBE/TZVP level of theory.
The coupling is predicted to be very fast for the cobalt-containing system, but it is still feasible for the systems based on the other two metals.
The back-way reaction, that is, the conversion of the ketene complex into carbonyl-carbene complex, cannot be excluded from the Ir-containing system in CH2Cl2, and it is even favored in gas phase.
The intermolecular ketene formation by the addition of external CO onto the CH2 moiety is the favored pathway for the Ir-complex.
The Laplacian distribution, as well as the natural spin density distribution of all the species, being involved in the reaction, gives explanation for the significant difference between the nature of the Co-complex and the Rh- and Ir-systems.
American Psychological Association (APA)
Tollár, Gábor& Kégl, Tamás. 2013. Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir). Journal of Inorganic Chemistry،Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-449701
Modern Language Association (MLA)
Tollár, Gábor& Kégl, Tamás. Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir). Journal of Inorganic Chemistry No. 2013 (2013), pp.1-6.
https://search.emarefa.net/detail/BIM-449701
American Medical Association (AMA)
Tollár, Gábor& Kégl, Tamás. Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir). Journal of Inorganic Chemistry. 2013. Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-449701
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-449701