Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 137, Issue 7, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-018-2272-6
Keywords
Aromaticity; Carborane; NICS
Categories
Funding
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
- Fundac, ao de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG)
- Financiadora de Estudos e Projetos (FINEP)
- Coordenac, ao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
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In this work, a novel study on aromaticity for a series of cobalt bis(dicarbollide) derivatives: [3-Co-(1,2-C2B9H9)(2)RX](-) (R, X = H, NH2, NO2, CH3, COH, OCH3, C6H5, 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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