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

Autor:	F Lelj, M Amati
Rok vydání:	2002
Předmět:	Tris Chemistry General Physics and Astronomy chemistry.chemical_element chemistry.chemical_compound Chemical physics Aluminium Phase (matter) Molecule Organic chemistry Deposition (phase transition) Density functional theory Physical and Theoretical Chemistry Chirality (chemistry) Isomerization
Zdroj:	Chemical Physics Letters. 363:451-457
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(02)01208-3
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7763baed23d05e43d84e28a7382b940b https://doi.org/10.1016/s0009-2614(02)01208-3 Zobrazit plný text záznamu Full Text from ScienceDirect