Influence of Aryl Substituents on the Alignment of Ligands in the Dirhodium Tetrakis(1,2,2‐Triarylcyclopropane‐ carboxylate) Catalysts

Abstract

AbstractComputational studies revealed that dirhodium tetrakis(1,2,2‐triarylcyclopropanecarboxylate) (Rh2(TPCP)4) catalysts adopt distinctive high symmetry orientations, which are dependent on the nature of the aryl substitution pattern. The parent catalyst, Rh2(TPCP)4, and those with a p‐substituent at the C1 aryl, such as Rh2(p‐BrTPCP)4 and Rh2(p‐PhTPCP)4, adopt a C2‐symmetric structure. Rh2(3,5‐di(p‐tBuC6H4)TPCP)4, 3,5‐disubstituted at the C1 aryl, adopts a D2‐symmetric structure, whereas catalysts with an o‐substituent at the C1 aryl, such as Rh2(o‐Cl‐5‐BrTPCP)4, adopt a C4‐symmetric structure.