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

Density Functional Theory has been applied to investigate isomerization processes of aluminum tris(8-hydroxyquinolinate) (<f>Alq3</f>). Both mer–fac isomerization and mer-<f>Alq3</f> chirality inversion have been reported. This represents an attempt to describe phenomena which could take place during <f>Alq3</f> 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. [Copyright &y& Elsevier]