This cyclopropanation step is followed by a Buchner ring expansion reaction, leading to the experimentally observed product presenting a cycloheptatriene ring. Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 65th birthday. The research leading to these results has received funding from the European Community’s Seventh Framework Programme (FP7/7557-7568) under grant agreement no CP-FP 766968-7 EUMET.
LC thanks BSC (QCM-7565-7-5575) and the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. 7567 Springer International Publishing AG. Part of Springer Nature.
Ru-complexes relevant to olefin catalysis suffer from deactivation reactions whose mechanism is often difficult to understand. We report here a detailed DFT study showing all the steps that convert the starting complex A into the product B first, and then to evolution of B into product C. Previous article in issue Next article in issue Keywords Homogeneous catalysis Olefin metathesis Computational catalysis Reaction mechanisms Choose an option to locate/access this article:
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Perhaps searching will help find a related post. Perhaps searching can help. A theoretical study of a double C—H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented.
DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different 7567 Springer International Publishing AG.