Enumeration of conformers for octahedral trans/cis-[MX2(AB)4] and trans/cis-[MX2(ABC)4] complexes on the basis of computational group theory
| Autor: | Katsushi Waki, Hiroshi Sakiyama |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010304 chemical physics
Chemistry Stereochemistry Applied Mathematics Triatomic molecule Diastereomer Computational group theory General Chemistry 010402 general chemistry Point group 01 natural sciences Diatomic molecule 0104 chemical sciences Octahedron 0103 physical sciences Conformational isomerism Cis–trans isomerism |
| Zdroj: | Journal of Mathematical Chemistry. 56:3126-3135 |
| ISSN: | 1572-8897 0259-9791 |
| DOI: | 10.1007/s10910-018-0936-z |
| Popis: | 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 S4, 1 C2h, 2 C2, 1 Ci and 6 C1. 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 S4, 3 C2h, 24 C2, 3 Cs, 12 Ci, 628 C1. On the other hand, for the cis-[MX2(AB)4] complex, 35 bisected diastereomers have been found as 6 C2, 4 Cs and 25 C1. 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 C2, 108 Cs, and 2349 C1. |
| Databáze: | OpenAIRE |
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