Title: Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline
Authors: Dai, Yulan
Guo, Meiyuan
Peng, Jingdong
Shen, Wei
Li, Ming
He, Rongxing
Zhu, Chaoyuan
Lin, Sheng Hsien
Institute of Molecular science
Issue Date: 29-Jan-2013
Abstract: 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.
URI: http://dx.doi.org/10.1016/j.cplett.2012.11.061
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2012.11.061
Volume: 556
Begin Page: 230
End Page: 236
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