Density functional study of some aluminium radicals

Two hybrid density functionals (B3LYP & B3P86) have been used to study AlH2, HAlCl, ClAlCl, HAlNH2, HAlCH3, HAlOH, Al(OH)2 and C2H4Al radicals. Estimated properties of bond critical points (i.e. ρ(rc) and ▽2ρ(rc)) have been used to discuss the bonding interactions in these systems. Predicted isotropic hyperfine coupling constants for Al (which ranges from 11 to 573 G), Cl, N and H are in good agreement with experiment.