A density functional theoretical studies on the Boroles dianion: Structure, Properties and Aromaticity

The electronic structure and properties of the Boroles C4H4BX2- (X=H, BH2, CH3, NH2, OH) series have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character are derived from structure, chemical shift, Nucleus-independent chemical shift (NICS), electronic delocalization index (DI), and quantum atoms in molecules analysis (AIM). Energetic criteria suggest that X=OH enjoy conspicuous stabilization. Apart from aromatic stabilization energies the other descriptors of aromaticity vary to very similar trend.