Are UV-Vis and luminescence spectra of Alq3 [aluminum tris(8-hydroxy quinolinate)] δ-phase compatible with the presence of the fac-Alq3 isomer?: A TD-DFT investigation

被引：52

作者：

Amati, M

Lelj, F

机构：

[1] Univ Basilicata, LaMI, Dipartimento Chim, I-85100 Potenza, Italy

[2] Univ Basilicata, LASCAMM, INSTM Sez Basilicata, I-85100 Potenza, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 358卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00603-6

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：

Recently a new crystalline phase of aluminium tris(8-hydroxyquinofnate) (Alq(3)) called delta-phase has been reported. On the basis of luminescence data, the presence of the facial isomer has been suggested. Using time dependent density functional theory calculations we compared the spectral features of meridianal and facial Alq(3). Comparisons between the two isomers have been used to confirm the presence of facial Alq(3) in delta-phase crystals. The interpretation of some characteristics of the more studied meridianal isomer has been suggested. (C) 2002 Published by Elsevier Science B.V.

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页码：144 / 150

页数：7

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