Quantum chemical investigation of donor–acceptor complexes of trimethylaluminum with Lewis bases of group 15 elements

Lewis acid–base complexes AlMe 3 ‐YH 3 (Y = N, P, As) and their components have been investigated by means of quantum chemical techniques at the RHF, MP2, MP4, and DFT (PBE0) levels of theory, using the cc‐pVDZ and cc‐pVTZ basis sets. Theoretical complex formation energy for the AlMe 3 ‐YH 3 complexes increases in the order NH 3 ≪ PH 3 < AsH 3 for all investigated complexes. Distortion of AlMe 3 from planarity under complex formation leads to decreasing CAlC angles along with increasing AlC bond length. For all investigated adducts, an inverse negative relationship correlation between YAlC valence angle and AlY bond length has been found. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007