Ab initio study of the relative energies and properties of fluoroborazines

In the effort to compute molecular properties more accurately and at a lower cost in terms of computational time, density functional theory has emerged as an alternative to more expensive methods to include correlation corrections, In this paper the optimized geometries, harmonic frequencies, and electronic energies of ab initio calculations performed on borazine and the fluorinated derivatives of borazine at the B3LYP/6-31G** and MP2(FC)/6-31G** levels of theory are presented. We compare the results of the density functional method with second-order perturbation theory and, where possible, compare experimental observations with computed properties, A qualitative assessment of the aromaticity of borazine as a function of fluoro substitution is proposed, The calculations indicate, at both levels of theory, evidence for in-plane pi bonding between fluorine and boron and fluorine and nitrogen in the fluorinated deriatives of borazine.