Exploring new generations of ruthenium olefin metathesis catalysts: The reactivity of a bis-ylidene ruthenium complex by DFT

Poater, Albert; Credendino, Raffaele; Slugovc, Christian; Cavallo, Luigi

Exploring new generations of ruthenium olefin metathesis catalysts: The reactivity of a bis-ylidene ruthenium complex by DFT

Type

Article

Authors

Poater, Albert

Credendino, Raffaele
Slugovc, Christian
Cavallo, Luigi

KAUST Department

Chemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division

Date

2013

Abstract

Density functional theory calculations were used to predict the behaviour of a potential novel architecture of olefin metathesis catalysts, in which one of the neutral ligands of classical Ru-based catalysts, e.g. a phosphine or an N-heterocyclic carbene, is replaced by an alkylidene group. Introduction of a second alkylidene ligand favors dissociation of the remaining phosphine and the overall energy profile for the metathesis using ethylene as the probe substrate reveals that the proposed bis-alkylidene complexes might match the requirements of a good performing olefin metathesis catalyst. © 2013 The Royal Society of Chemistry.

Citation

Poater, A., Credendino, R., Slugovc, C., & Cavallo, L. (2013). Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT. Dalton Transactions, 42(20), 7271. doi:10.1039/c3dt32884h

Acknowledgements

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. A. P. and L. C. thank BSC (QCM-2010-2-0020), 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. A. P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226), European Commission for a Career Integration Grant (CIG09-GA-2011-293900), and Generalitat de Catalunya (2011BE100793).