Theoretical monitoring of aromaticity induction from noble gases to Borole structure

Density functional theory (DFT) calculations were conducted to examine the inductive charge transferring from noble gas (Ng) atoms to borole structure. The calculations indicate that all noble gas atoms especially heavier ones can induce charge to the B atom of the borole structure and decrease its antiaromaticity nature. In-depth, Ng∙∙∙B interaction analyses reveal that the noble gas atoms serve as donor fragments in the formation of Ng∙∙∙B donor-acceptor non-covalent interactions. It has been demonstrated that noble gas atoms can successively form aromaticity induction via interacting with B atom in the borole structure.