LEWIS ACID-BASE COMPLEXES OF ALCL3

Ab initio calculations of Lewis acid-base complexes of AlCl3 yielded the following order for binding energies: H2CO (26 kcal/mol) > HClCO (O bound) (21 kcal/mol) > C2H4 (15 kcal/mol), H3CCl, C2H2, (14 kcal/mol) > HClCO (Cl bound) (9 kcal/mol). Vibrational frequency calculations indicated red shifts of 36-142 cm-1 for the bonds immediately adjacent to the coordinated center(s). Attempts to correlate binding energy with charge transfer as gauged by Mulliken populations was unsuccessful; however, a possible correlation with the Al out of plane distance for complexes with lone pair donor molecules may exist.