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Issue 15, 2015
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A theoretical study of the aromaticity in neutral and anionic borole compounds

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Abstract

In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic and become increasingly aromatic upon addition of electrons. Effects of the ring substituents on the degree of (anti)aromaticity are discussed together with differences in the two theoretical methods, which are on the one hand based on magnetic (NICS) and on the other hand based on electronic criteria (MCI).

Graphical abstract: A theoretical study of the aromaticity in neutral and anionic borole compounds

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Publication details

The article was received on 10 Nov 2014, accepted on 02 Dec 2014 and first published on 02 Dec 2014


Article type: Paper
DOI: 10.1039/C4DT03445G
Citation: Dalton Trans., 2015,44, 6740-6747
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    A theoretical study of the aromaticity in neutral and anionic borole compounds

    J. O. C. Jimenez-Halla, E. Matito, M. Solà, H. Braunschweig, C. Hörl, I. Krummenacher and J. Wahler, Dalton Trans., 2015, 44, 6740
    DOI: 10.1039/C4DT03445G

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