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

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
363
Identifiers
DOI: 10.1016/s0009-2614(02)01208-3

Abstract

Abstract 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.

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