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Predicting an unconventional facile way to metallaanthracenes


Metallaaromatics have attracted considerable interest from both experimentalists and theoreticians since the first prediction of metallabenzenes, in which a CH group is replaced by a transition metal fragment. In comparison with monocyclic metallabenzenes and bicyclic metallanaphthalenes, tricyclic metallaanthracenes are quite less developed. Thus, it is urgent to explore the synthetic methods to this rare system. Here we report a thorough investigation on the formation of metallaanthracenes from the transition metal fluorenyl complexes via density functional theory calculations. We systematically investigate how the metal centres, ligands, and substituents affect such a rearrangement. Our results indicate that formation of metallaanthracenes could become thermodynamically and kinetically favourable from transition metal fluorenyl complexes by tuning proper metal centre, ligand, and substituent, suggesting an unconventional facile way to prepare such rare tricyclic metallaaromatics for experimentalists, which is in sharp contrast to the traditional isomerization of metallabenzenes to cyclopentadienyl complexes.

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Publication details

The article was received on 02 Feb 2018, accepted on 09 Mar 2018 and first published on 09 Mar 2018

Article type: Paper
DOI: 10.1039/C8DT00455B
Citation: Dalton Trans., 2018, Accepted Manuscript
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    Predicting an unconventional facile way to metallaanthracenes

    K. An and J. Zhu, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT00455B

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