Journal of Physical Chemistry A, Vol.110, No.45, 12524-12527, 2006
Ab initio molecular orbital investigation of the amine-alanes (CH3)(n)H3-nAlNX3 and phosphane-alanes (CH3)(n)H3-nAlPX3 (X= H, F, and Cl ; n= 0-3) complexes
We report on ab initio calculations at the G2(MP2) level of the structures and Al-N(P) bond complexation energies of the (CH3)(n)H3-nAlNX3 and (CH3)(n)H3-nAlPX3 (X = H, F, and Cl; n = 0-3) donor-acceptor complexes. For the (CH3)(3)AlNX3 and (CH3)(3)AlPX3 complexes, the C-3v symmetry is found to be favored, and for the other complexes the C-s symmetry is found to be favored. The G2(MP2) calculated complexation energies show for the amine ligands the trend NH3 > NCl3 > NF3. A similar trend PH3 approximate to PCl3 > PF3 is predicted for the phosphane ligands. The NBO partitioning scheme shows that there is no correlation between the stability and the charge transfer.