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Title: Comparing experimental and computational approaches for studying the binding of N-heterocyclic carbenes
N-heterocyclic carbenes (NHCs) have grown in popularity in recent years due to their superior surface stability on metal nanoparticles and surfaces. This stability is often characterized experimentally by studying the σ-donation and π-backbonding as measured through NHC-selenium adduct NMR and the Huynh Electronic Parameter (HEP), respectively. However, recent work with NHCs on metal clusters suggests that the ligands can adopt a variety of orientations on the surface. Thus, the surface may have a pronounced impact on the σ-donation and π-backbonding observed for these NHCs. In this work, we aim to determine how well these experimental characterizations compare to trends observed via bond decomposition analysis.  more » « less
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ACS Spring 2024
Medium: X
New Orleans
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National Science Foundation
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