Theoretical insight into the impact of sumanene functionalization with BH and NH groups on its ozone addition features

Density functional theory (DFT) calculations have been carried out to investigate the ozone addition process to both convex and concave sides of the pristine and functionalized sumanene structures using M06-2X/6-31 + G(d,p) level of theory. Although the ozone molecule only physisorbs on the concave side of the sumanene and its derivatives, it covalently adds to the convex side of them. The ozone addition to the convex side is investigated in details. It is found that the sumanene functionalization with BH and NH groups influence on the addition of ozone to sumanene by varying the energetical and electronic features. It is found that the BH-functionalization is slightly inducer of ozone addition while the NH-functionalization is modulator. Besides, the obtained HOMO-LUMO gap and electrophilicity values for these structures alter by ozone addition. The nature of the interactions is also scrutinized through Atoms in Molecules (AIM) theory. The results may provide novel insight for designing suitable materials for removal of O3 pollutant.