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

页码：230 / 236

页数：7

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