Monomolecular isomerization processes of aluminum tris(8-hydroxyquinolinate) (Alq3):: a DFT study of gas-phase reaction paths

Density Functional Theory has been applied to investigate isomerization processes of aluminum tris(8-hydroxyquinolinate) (Alq(3),). Both mer-fac isomerization and mer-Alq(3) chirality inversion have been reported. This represents an attempt to describe phenomena which could take place during Alq(3) amorphous-films deposition or during solid-state changes of phase. Furthermore, it represents the opportunity to apply modern theoretical methodologies to shed light on the general problem of isomerizations in tris-chelate complexes which were widely studied experimentally and by approximate theoretical methods in the seventies and in part of the eighties. (C) 2002 Elsevier Science B.V. All rights reserved.