Theoretical study of Borazanaphthalene and its mono-Fluorinated derivatives: structure and properties

Article type: Research Article

Authors: Ghiasi, Reza

Affiliations: Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

Note: [] Corresponding author. E-mail: [email protected]

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 NICSzz(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

DOI: 10.1080/10241220701697858

Journal: Main Group Chemistry, vol. 6, no. 1, pp. 43-51, 2007