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

Conformers of [ MX(AB) 5 ] and [ 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 [ MX(AB) 5 ]...

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Bibliographic Details
Published inJournal of mathematical chemistry Vol. 55; no. 6; pp. 1360 - 1366
Main Authors Sakiyama, Hiroshi, Waki, Katsushi
Format Journal Article
LanguageEnglish
Published Cham Springer International Publishing 01.06.2017
Springer Nature B.V
Subjects
Chemistry
Chemistry and Materials Science
Ligands
Math. Applications in Chemistry
Original Paper
Physical Chemistry
Theoretical and Computational Chemistry
Enumeration
Conformer
Computational group theory
Octahedral complex
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Summary:Conformers of [ MX(AB) 5 ] and [ 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 [ 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 MX(AB) 6 core unit, 8271 conformers have been found for the [ MX(ABC) 5 ] complex, which are assigned to two point groups, 18 C s , and 8253 C 1 .
ISSN:0259-9791
1572-8897
DOI:10.1007/s10910-017-0751-y