Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

摘要：

Conjugated polymers (CPs) contain one π-conjugated backbone and functional groups that could be ionized in high dielectric media. These materials combine the semiconducting and photon harvesting properties of electronically delocalized polymers with the charge-mediated behavior of polyelectrolytes. CPs can be used as highly responsive optical sensors for chemical and biological targets. The density functional theory (DFT) and the time-dependent density functional theory (TDDFT) approach were employed to simulate the absorption and emission spectra of poly9,9-bis(6-N,N,N-trimethylammonium)hexylfluorene-co-alt-4,7-(2,1,3-ben-zothiadiazole) dibromide (PFBT) in the present study. The influences on the spectra of the monomer unit F(BT)F due to stacking with the fluorene (F) and 2,1,3-benzothiadiazole (BT) units have been explored. The results suggest that stacking lowers the excitation and emission energy, facilitating detections of the polymers.

作者: Jing Wang Jiande Gu Jerzy Leszczynski

作者单位: Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, Jackson, M Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, Jackson, M

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 728-734

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）