@article{18430ce50ad84188b1360ae477cf140c,
title = "Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst",
abstract = "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.",
keywords = "Computational catalysis, Homogeneous catalysis, Olefin metathesis, Reaction mechanisms",
author = "Albert Poater and Luigi Cavallo",
note = "Funding Information: The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. We thank ENEA ( http://www.enea.it ) and the HPC team for support as for using the ENEA-GRID and the HPC facilities CRESCO ( http://www.cresco.enea.it ) Portici (Naples), Italy and BSC (Altamira Project QCM-2009-3-0006) for access to remarkable computational resources. A.P. thanks the Generalitat de Catalunya for a Beatriu de Pin{\'o}s postdoctoral contract. ",
year = "2010",
doi = "10.1016/j.molcata.2010.02.023",
language = "English (US)",
volume = "324",
pages = "75--79",
journal = "Journal of Molecular Catalysis A: Chemical",
issn = "1381-1169",
publisher = "Elsevier B.V.",
number = "1-2",
}