Effect of substitution on the structures,properties,and aromaticity of 1-H-boratabenzene anion

Abstract

Molecular geometries of 1-H-boratabenzene anion and mono-substituted derivatives were optimized at the B3LYP/6-31+G** level of theory. Energetic results showed that meta isomers have less stability in meta director groups. Basic measurement of aromatic character derived from structure, and nucleus-independent chemical shifts (NICS) has been considered. NICS values show that meta isomers are the most aromatic for meta directors.