What difference one double bond makes: Electronic structure of saturated and unsaturated n-heterocyclic carbene ligands in Grubbs 2nd generation-type catalysts |
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| Affiliation: | 1. Tarragona, Spain;2. Riverside, CA, USA;1. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore;2. School of Biological Sciences, Nanyang Technological University, Singapore 637616, Singapore;3. Institute of Molecular and Cell Biology, 61 Biopolis Drive, Proteos, A*STAR, Singapore 138673, Singapore;1. School of Resources and Environment, University of Jinan, Jinan 250022, PR China;2. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, PR China;1. Department of Chemistry, Faculty of Science, University of Dicle, 21280 Diyarbakir, Turkey;2. Department of Chemistry, Faculty of Education, University of Dicle, 21280 Diyarbakir, Turkey;1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University Bratislava, Mlynská dolina, SK-842 15 Bratislava, Slovakia;2. Computing Centre of the Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 35 Bratislava, Slovakia;3. Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, Bottova 25, SK-917 24 Trnava, Slovakia;1. Department of Chemistry, Graduate School of Science, Chiba University, Yayoi-cho, Inage-ku, Chiba 263-8522, Japan;2. Molecular Chirality Research Center, Chiba University, Yayoi-cho, Inage-ku, Chiba 263-8522, Japan |
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| Abstract: | N-heterocyclic carbene (NHC) ligands are a versatile and useful class of ligands that have enjoyed much success over the past few decades in organometallic chemistry. This fact is exemplified most convincingly in Grubbs 2nd generation olefin metathesis catalysts. We explore the electronic impact of the NHC-ligand by decoupling electronic and steric effects through simplified model N-heterocyclic carbenes. Saturated and unsaturated N-heterocyclic carbene ligands give rise to fundamentally different frontier orbitals in these catalysts, suggesting a need to classify them as two electronically distinct ligand classes. |
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