A theoretical study of the aromaticity in neutral and anionic borole compounds12. Issue 15 (10th December 2014) - Jimenez-Halla, J. Oscar C.
Abstract : A theoretical assessment of the degree of (anti)aromaticity in various borole compounds reveals distinct substituent effects. 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).