Computational study of the fluorination effect on nitrogen–boron bond

The Lewis acid‐base H_3?nF_nN–BF_mH_3?m (n = 0–3; m = 0–3) system was examined using the density functional theory calculations. The N? B bond strength can be adjusted stepwise by increasing the number of substituted fluorine atoms. The main finding of this work is the bond distances of the complexes do not correlate directly with the bond strengths. Some rationalization of this interesting observation was provided by the fluorine substitution effect on the HOMO‐LUMO gap, hybridization of bonding orbitals and electrostatic interaction. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008