Theoretical Study of the Interactions Between Borthiin and Fluorinated Borthiins with Difluorine

Abstract

The nature of borthiin and fluorinated borthiin interactions with difluorine was studied with ab initio calculations. The interaction energies were calculated at the B3LYP/6-311+G(d,p) level. Vibrational and AIM analyses of the complexes indicate that the variation of densities correlates well with the obtained interaction energies. Also, the nucleus independent chemical shift (NICS) values have been used for studying aromaticity in species. These values suggest that aromaticity increases in complexes.

Keywords:

• Atoms in molecules analysis (AIM)
• borthiin
• borthiin complexes
• fluorinated borthiins
• interaction energy
• nucleus independent chemical shift (NICS)