Density functional theory calculations {were|had been|have been} {used|utilized|employed|utilised|applied|made use of} to systematically {explore|discover} the effects of axial ligation by solvent molecules {on the|around the} reactivity and selectivity of dirhodium tetracarboxylates with diazo compounds {in the|within the|inside the} context of C–H insertion into propane. Insertions on {three|3} {types|kinds|varieties|sorts|forms} of diazo compounds—acceptor/acceptor, donor/acceptor, and donor/donor—promoted by dirhodium tetraformate {were|had been|have been} tested with and {without|with out|without having|with no|devoid of|without the need of} axial solvent ligation for no surrounding solvent, dichloromethane, isopropanol, and acetonitrile. Magnitudes, origins, and consequences of structural and electronic {changes|modifications|adjustments|alterations} arising from axial ligation {were|had been|have been} characterized. {The results|The outcomes} {suggest|recommend} that axial ligation {affects|impacts} barriers for N2 extrusion and C–H insertion, the former to a {larger|bigger} extent. Price of 2-Bromooxazole 1-Bromo-2-fluorobenzene Data Sheet PMID:23008002
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