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

被引:31
作者
Amati, M
Lelj, F
机构
[1] Univ Basilicata, Dipartimento Chim, LaMI, I-85100 Potenza, Italy
[2] Univ Basilicata, LASCAMM, INSTM, Sez Basilicata, I-85100 Potenza, Italy
关键词
D O I
10.1016/S0009-2614(02)01208-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:451 / 457
页数:7
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