The effect of keto defect on the photophysical properties and electronic structure of neutral and charged LOPP

被引：0
|
作者：
Li, Yuanzuo [1 ]
Sun, Yu [1 ]
Li, Yongqing [1 ]
Ma, Fengcai [1 ]
机构：
[1] Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 803卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
ladder-type oligoparaphenylenes; keto defect; the transition density; the charge difference density; ZINDO/AM1; methods;
D O I：
10.1016/j.theochem.2006.08.056
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：
The effect of keto defect on the photophysical properties and electronic structure of neutral and charged (dicationic and dianionic) LOPP (ladder-type oligoparaphenylenes) are investigated theoretically with quantum chemical methods. The theoretical results show that the influence of the keto defect to the neutral LOPP is substantially, which results in undesired green emission; while the influence of the keto defect to the charged LOPP is little, since: (1) from the results of 3D cube representations, the electron (hole) density becomes more similar to that of a free charge carrier in conduction (valence) band, and (2) from the results of 2D site representation, the exciton size of the charged species are much larger than that of the neutral ones. Conclusions are also obtained that undesired green emission results from the localized excited states in fluorescence. (c) 2006 Elsevier B.V. All rights reserved.
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页码：1 / 7
页数：7
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