Journal of Mathematical Chemistry

, Volume 55, Issue 6, pp 1360–1366 | Cite as

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

Original Paper


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 \(C_{1}\).


Enumeration Conformer Octahedral complex Computational group theory 



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. The development of Winmoster software including point group analysis function by Mr. Norio Senda and Mr. Shinji Nagashiro is gratefully acknowledged.


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Copyright information

© Springer International Publishing Switzerland 2017

Authors and Affiliations

  1. 1.Department of Material and Biological Chemistry, Faculty of ScienceYamagata UniversityYamagataJapan
  2. 2.Department of Mathematical Sciences, Faculty of ScienceYamagata UniversityYamagataJapan

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