Enumeration of Conformers for Octahedral fac/mer-[MX3(AB)3] and fac/mer-[MX3(ABC)3] Complexes on the Basis of Computational Group Theory

Conformers of fac-[MX3(AB)3], mer-[MX3(AB)3], fac-[MX3(ABC)3], and mer-[MX3(ABC)3] complexes have been enumerated on the basis of computational group theory, where M is the central metal ion, while X, AB, and ABC are the monoatomic, diatomic, and bent triatomic ligands, respectively, bound to M through X or A. For thefac-[MX3(AB)3] complex, 10 bisected diastereomers have been found as 1 C3v, 1 C3, 3 Cs, and 5 Cl. Based on the 10 diastereomers of the fac-MX3(AB)3 core unit, 198 diastereomers have been found for the fac-[MX3(ABC)3] complex, which are assigned to six point groups, 1 C3v, 4 C3, 11 Cs, 182 Cl. On the other hand, for the mer-[MX3(AB)3] complex, 12 bisected diastereomers have been found as 12 C-1. Based on the 12 diastereomers of the mer-MX3(AB)3 core unit, 324 diastereomers have been found for the mer-[MX3(ABC)(3)] complex, which are assigned to the C-1 point group as 324 C-1.