Abstract
Two hybrid density functionals (B3LYP & B3P86) have been used to study AlH 2, HAlCl, ClAlCl, HAlNH 2, HAlCH 3, HAlOH, Al(OH) 2 and C 2H 4Al radicals. Estimated properties of bond critical points (i.e. Ï( r c) and ✠2 Ï( r c)) 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.
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