Theoretical study of the properties of fluoroborthiin and fluoroboroxine

The electronic structure and properties of borthiin, boroxine, and fluorinated derivatives have been investigated using ab initio calculations. Basic measurements of aromatic character derived from structure, AIM, and a variety of magnetic criteria (magnetic isotropic and anisotropic susceptibilities, magnetic susceptibilities exaltations, NICS) can be determined. These criteria suggest that aromaticity decrease in fluorinated derivatives. NICSzz(2) is found to be a reliable measurements of the aromaticity for all species.