Enumeration of conformers for octahedral $[\hbox {MX(AB)}_{5}]$ and [$\hbox {MX(ABC)}_{5}$] complexes on the basis of computational group theory

Abstract

Conformers of [$\hbox {MX(AB)}_{5}$] and [$\hbox {MX(ABC)}_{5}$] complexes have been enumerated on the basis of computational group theory, where M is the central metal, X is the monoatomic ligand, and AB and ABC are the diatomic and bent triatomic ligands, respectively, which bound to M through A. For the [$\hbox {MX(AB)}_{5}$] complex, 35 bisected diastereomers have been found as 2 $C_{s}$, and 33 $C_{1}$. Based on the 35 diastereomers of the $\hbox {MX(AB)}_{6}$ core unit, 8271 conformers have been found for the [$\hbox {MX(ABC)}_{5}$] complex, which are assigned to two point groups, 18 $C_{s}$, and 8253 $C_{1}$.