Enumeration of conformers for octahedral trans/cis-MX2(AB)(4) and trans/cis-MX2(ABC)(4) complexes on the basis of computational group theory

摘要

Conformers of trans-[MX2(AB)(4)], cis-[MX2(AB)(4)], trans-[MX2(ABC)(4)], and cis-[MX2(ABC)(4)] 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 the trans-[MX2(AB)(4)] complex, 11 bisected diastereomers have been found as 1 S-4, 1 C-2h, 2 C-2, 1 C-i and 6 C-1. Based on the 11 diastereomers of the trans-MX2(AB)(4) core unit, 673 diastereomers have been found for the trans-[MX2(ABC)(4)] complex, which are assigned to six point groups, 3 S-4, 3 C-2h, 24 C-2, 3 C-s, 12 C-i, 628 C-1. On the other hand, for the cis-[MX2(AB)(4)] complex, 35 bisected diastereomers have been found as 6 C-2, 4 C-s and 25 C-1. Based on the 35 diastereomers of the cis-MX2(AB)(4) core unit, 2511 diastereomers have been found for the cis-[MX2(ABC)(4)] complex, which are assigned to three point groups, 54 C-2, 108 C-s, and 2349 C-1.