Theoretical study of Borazanaphthalene and itsmono-Fluorinated derivatives: structure and properties

Abstract

The structure and properties of borazanaphthalene and mono-fluoroborazanaphthalene derivatives have been investigated using ab initio calculations. The aromaticity of the species has been studied by using nucleus independent chemical shift (NICS) values. Energetic criteria and NICS_zz(2) suggest that B-fluorinated derivates are more stable than the N-fluorinated derivates.

Keywords:

• Borazanaphthalene
• Mono-Fluoroborazanaphthalene
• Aromacity
• Nucleus independent chemical shift (NICS)
• Molecular orbitals