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dc.contributor.authorFalivene, Laura
dc.contributor.authorCaporaso, Lucia
dc.contributor.authorCavallo, Luigi
dc.contributor.authorJacobsen, Heiko
dc.date.accessioned2015-08-03T10:40:10Z
dc.date.available2015-08-03T10:40:10Z
dc.date.issued2013
dc.identifier.citationFalivene, L., Caporaso, L., Cavallo, L., & Jacobsen, H. (2013). Electronic bond tuning with heterocyclic carbenes. Dalton Transactions, 42(20), 7281. doi:10.1039/c3dt32923b
dc.identifier.issn14779226
dc.identifier.doi10.1039/c3dt32923b
dc.identifier.urihttp://hdl.handle.net/10754/562494
dc.description.abstractWe discuss the impact of the nature of the heterocyclic carbene ring, when used as a complex forming ligand, on the relative stability of key intermediates in three typical Ru, Pd and Au promoted reactions. Results show that P-heterocyclic carbenes have a propensity to increase the bonding of the labile ligand and of the substrate in Ru-promoted olefin metathesis, whereas negligible impact is expected on the stability of the ruthenacycle intermediate. In the case of Pd cross-coupling reactions, dissociation of a P-heterocyclic carbene is easier than dissociation of the N-heterocyclic analogue. In the case of the Au-OH synthon, the Au-OH bond is weakened with the P-heterocyclic carbene ligands. A detailed energy decomposition analysis is performed to rationalize these results. © 2013 The Royal Society of Chemistry.
dc.description.sponsorshipThe 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. L. C. thanks the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici, Italy.
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleElectronic bond tuning with heterocyclic carbenes
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalDalton Transactions
dc.contributor.institutionDipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, 84084 Fisciano, Italy
dc.contributor.institutionKemKom, 1215 Ursulines Ave., New Orleans, LA 70116, United States
kaust.personCavallo, Luigi


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