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

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Abstract

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.

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Acknowledgements

This work was supported by Japan society for the promotion of science (JSPS) KAKENHI Grant Number 15K05445. Financial support by Yamagata University is also acknowledged.

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  1. Department of Science, Faculty of Science, Yamagata University, Yamagata, Japan

    Hiroshi Sakiyama & Katsushi Waki

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  1. Hiroshi Sakiyama
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  2. Katsushi Waki
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Correspondence to Hiroshi Sakiyama.

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Sakiyama, H., Waki, K. Enumeration of conformers for octahedral trans/cis-[MX2(AB)4] and trans/cis-[MX2(ABC)4] complexes on the basis of computational group theory. J Math Chem 56, 3126–3135 (2018). https://doi.org/10.1007/s10910-018-0936-z

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  • DOI: https://doi.org/10.1007/s10910-018-0936-z

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