title: A theoretical study of the aromaticity in neutral and anionic borole compounds.
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).
authors.affiliation: Department of Chemistry (DCNE), University of Guanajuato, Noria Alta s/n 36050 Guanajuato, Mexico. jjimenez@ugto.mx.
authors.forename: J Oscar C
authors.initials: JO
authors.lastname: Jimenez-Halla
authors.forename: Eduard
authors.initials: E
authors.lastname: Matito
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
authors.forename: Holger
authors.initials: H
authors.lastname: Braunschweig
authors.forename: Christian
authors.initials: C
authors.lastname: Hörl
authors.forename: Ivo
authors.initials: I
authors.lastname: Krummenacher
authors.forename: Johannes
authors.initials: J
authors.lastname: Wahler