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Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
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Electronic structure of alkoxychromium(0) carbene complexes: a joint TD-DFT/experimental study
Marta L Lage1, Israel Fernández, María J Mancheño
1Departamento de Química Orgánica, Facultad de Química, Universidad Complutense, Madrid, Spain.
Abstract:
The joint computational (TD-DFT) experimental study of the UV-vis spectroscopy of alkoxychromium(0) carbene complexes accurately assigns the vertical transitions responsible for the observed spectra of these compounds. Both the LF and the MLCT band have a remarkably pi-pi* character, which has been demonstrated by the strong dependence of the absorptions with the donor/acceptor nature of the substituent in p-substituted styrylchromium(0) carbene complexes. The effect of the substituent is also related with the equilibrium geometry of the complexes and the occupations of the p atomic orbital of the carbene carbon atom. Additionally, the ferrocenyl moiety behaves in chromium(0) (Fischer) carbene complexes as a pi-donor group.
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