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Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study

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Abstract

In this work, a novel study on aromaticity for a series of cobalt bis(dicarbollide) derivatives: \([{\hbox {3-Co-}}({\hbox {1,2-C}}_{2}{\hbox {B}}_9{\hbox {H}}_9)_{2}{\hbox {RX}]^-}\, ({\hbox {R, X}}={\hbox {H}},{\hbox {NH}}_2,{\hbox {NO}}_2,{\hbox {CH}}_3, {\hbox {COH}},{\hbox {OCH}}_3,{\hbox {C}}_6{\hbox {H}}_5,{\hbox {Cl}}\)) is presented. For this goal the nucleus-independent chemical shift (NICS) calculations were used. Calculated negative NICS is found to be more than two times larger than the relatively high values obtained for other sandwich compounds of transition metals previously studied (Gribanova et al. in Chem Eur J 16(7):2272, 2010).

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Acknowledgements

I am indebted to Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Fundaç, ao de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG), Financiadora de Estudos e Projetos (FINEP) and Coordenaç, ao de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) for financial support.

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  1. Department of Physics, Federal University of Juiz de Fora, Juiz de Fora, 36036-330, Brazil

    Geórgia M. A. Junqueira

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Junqueira, G.M.A. Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study. Theor Chem Acc 137, 92 (2018). https://doi.org/10.1007/s00214-018-2272-6

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