標題: Theoretical analysis of the intermolecular interactions in naphthalene diimide and pyrene complexes
作者: Yeh, Mei-Yu
Lin, Hsin-Chieh
材料科學與工程學系
Department of Materials Science and Engineering
公開日期: 1-一月-2014
摘要: Supramolecular assembly of donor-acceptor complexes as the key component in organic functional nanomaterials is a promising approach for future electronic devices. One representative example of the donor-acceptor complexes is the naphthalene diimide-pyrene (NDI-Py) system, which shows fascinating photoelectric properties. Herein, the analysis of the pi-pi interactions between NDI and Py has been investigated using the DFT/M06-2X and reduced density gradient methods. According to the calculations, the attractive forces for the stabilization of the NDI-Py dimer are dependent on the rotation angles, which provide physical insight into the experimental data reported by Wilson and co-workers (Langmuir, 2011, 27, 6554). Our results not only provide computational evidence for the origin of the rotation in the crystal structure of the NDI-Py but also address the role of the charge-transfer attractions in the complexes.
URI: http://dx.doi.org/10.1039/c4cp03879g
http://hdl.handle.net/11536/124007
ISSN: 1463-9076
DOI: 10.1039/c4cp03879g
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 16
Issue: 44
起始頁: 24216
結束頁: 24222
顯示於類別:期刊論文


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  1. 000344249400010.pdf