In Silico Olefin Metathesis with Ru‐Based Catalysts Containing N‐Heterocyclic Carbenes Bearing C60 Fullerenes |
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| Authors: | Juan Pablo Martínez Dr Sai Vikrama Chaitanya Vummaleti Dr Laura Falivene Prof Dr Steven P Nolan Prof Dr Luigi Cavallo Prof Dr Miquel Solà Dr Albert Poater |
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| Institution: | 1. Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Girona, Catalonia, Spain;2. KAUST Catalysis Center, Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia;3. Department of Inorganic and Physical Chemistry, Universiteit Gent, Gent, Belgium;4. Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, Saudi Arabia |
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| Abstract: | Density functional theory calculations have been used to explore the potential of Ru‐based complexes with 1,3‐bis(2,4,6‐trimethylphenyl)imidazolin‐2‐ylidene (SIMes) ligand backbone ( A ) being modified in silico by the insertion of a C60 molecule ( B and C ), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A , B , and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron‐withdrawing N‐heterocyclic carbene improves the performance of unannulated complex A . The efficiency of complex B is only surpassed by complex A when the backbone of the N‐heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic‐donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A . Overall, this study indicates that such Ru‐based complexes B and C might have the potential to be effective olefin metathesis catalysts. |
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| Keywords: | density functional calculations fullerene metallacycles metathesis ruthenium |
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