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Time-Resolved and DFT Study of the Reactions and Mechanisms of M(CO)5 Cyclohexane M=(Cr, Mo, W) with Different Ligands

Joel Torres Alacan Götz Bucher Wolfram Sander 1

1. Ruhr Universität Bochum Organische Chemie II, Universitätsstr. 150, Bochum 44780, Germany

Abstract

The photolysis of group VIB hexacarbonyl complexes in solution is studied using time-resolved IR and UV techniques. The reactions of the reactive intermediates produced by laser photolysis with small molecules (e.g. N2, O2) are investigated both experimentally and by density functional theory. The most probable intermediates are identified by comparison of the calculated IR and UV spectra with the simulated time-resolved spectra of the intermediates. The reaction pathways are calculated and compared to the measured kinetic data. Spectroscopic evidence of a novel weakly bound metal carbonyl-O2 is presented.

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Related papers

Presentation: poster at 18th Conference on Physical Organic Chemistry, Posters, by Joel Torres Alacan
See On-line Journal of 18th Conference on Physical Organic Chemistry

Submitted: 2006-05-30 14:59
Revised:   2009-06-07 00:44