A ligand exchange of one of the acetonitrile ligands of the (acetonitrile) 4 Ru(II)–phenyloxazoline complex (Ru(II)–Pheox) by pyridine was demonstrated, and the location of the exchange reaction was examined by density functional theory (DFT) calculations to study the mechanism of its catalytic asymmetric reactions. The acetonitrile was smoothly exchanged with a pyridine to afford the corresponding (pyridine)(acetonitrile) 3 Ru(II)–Pheox complex with a trans orientation (C–Ru–N(pyridine)) in a quantitative yield, and the complex was analyzed by single-crystal X-ray analysis. DFT calculations indicated that the most eliminable acetonitrile is the trans group, which is consistent with the X-ray analysis. The direction of the ligand exchange is thus determined on the basis of the energy gap of the ligand elimination instead of the stability of the metal complex. These results suggested that a reactant in a Ru–Pheox-catalyzed reaction should approach trans to the C–Ru bond to generate chirality on the Ru center.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.