Journal of Chemistry

Journal of Chemistry / 2010 / Article

Open Access

Volume 7 |Article ID 202161 | 8 pages |

A DFT Study on Selected Physical Organic Aspects of the Fischer Carbene Intermediates [(M(CO)4(C(OMe)Me)]

Received19 Aug 2009
Accepted10 Oct 2009


Fischer carbenes are important starting materials for C-C bond formation via coupling reactions between carbene and wide variety of substituted alkenes or alkynes. This DFT study shed light on unique fundamental organic/organometallic aspects for the C(OMe)Me carbene in the free form and in case of bonding with M(CO)4 (M= Cr, Mo, W). The data illustrate that the structures of the title intermediates include a unique structure stabilizing intramolecular M…C-H interaction (agostic interaction). This conclusion was made based on calculated NMR data (for carbon and hydrogen), structural parameters, energy calculations of conformers (C-C conformation), selected IR stretching frequencies (C-O, C-C, and C-H), and atomic charges. The agostic interaction is most efficient in case of chromium and in general is described as an overlap between the σ-bond electron pair of C-H with an empty d-orbital of the metal. These characterized examples are new addition to the orbital interaction theory.

Copyright © 2010 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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