Structural comparison of Ru(Cl)2(tBuNC)2(PPh3)2 isomers and relevance to their solid state isomerization reaction

Abstract

Abstract The solid state isomerization of ttt-RuCl2(tBuNC)2(PPh3)2 to generate cct-RuCl2(tBuNC)2(PPh3)2 demonstrates striking differences in behavior in the crystalline and powder forms. Single crystal structures of the two complexes have now been determined, and provide insight into this reaction. Comparison of the molecular structures indicates that electronic effects drive the reaction. Analysis of the crystal structures reveals that steric considerations prevent the isomerization from occurring within the crystal lattice. Lattice disruption must therefore occur concomitantly with or preceding the isomerization.