Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline

被引：13
|
作者：
Dai, Yulan [1 ]
Guo, Meiyuan [1 ]
Peng, Jingdong [1 ]
Shen, Wei [1 ]
Li, Ming [1 ,2 ]
He, Rongxing [1 ,2 ]
Zhu, Chaoyuan [3 ,4 ]
Lin, Sheng Hsien [3 ,4 ]
机构：
[1] Southwest Univ, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China
[2] Southwest Univ, Educ Minist, Key Lab Luminescence & Real Time Anal, Chongqing 400715, Peoples R China
[3] Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 300, Taiwan
[4] Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 300, Taiwan
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 556卷
基金：
中国国家自然科学基金;
关键词：
PI-PI-INTERACTIONS; AB-INITIO; DENSITY FUNCTIONALS; BENZENE DIMER; GAS-PHASE; MECHANISM;
D O I：
10.1016/j.cplett.2012.11.061
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：
In the present letter we investigate the noncovalent interactions in the mixed coaggregates of 1,3,5-triphenyl-2-pyrazoline (TPP) and 1,4-dicyanonaphthalene (DCN) and their influence on the excited-state properties of the TPP-DCN. The theoretical results show that the pi-pi stacking interactions play an important role in the noncovalent interactions of the TPP-DCN coaggregates. The effect of the pi-pi interactions on the excited-state properties of the TPP-DCN is also fully investigated, and the results indicate that the TPP and DCN do not form an intermolecular charge-transfer complex in the ground state, whereas they form an exciplex in the excited state. (C) 2012 Elsevier B. V. All rights reserved.
引用
收藏
页码：230 / 236
页数：7
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