The aluminum polyacetylene interface: a new semi-empirical study

The interaction between aluminum atoms and poiyenes is studied theoretically using the PM3 semi-empirical molecular orbital method, with aluminum parameters optimised to reproduce experimental energies and geometries of organoaluminum compounds. Although the aluminum atoms react with the polyene chain, they are mobile and can move along the chain via a series of [1,3]-sigmatropic rearrangements.