title: Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study.
abstract: Conjugated polymers (CPs) contain one pi-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 poly[9,9'-bis(6''-N,N,N-trimethylammonium)hexyl]fluorene-co-alt-4,7-(2,1,3-benzothiadiazole) 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.
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217, USA.
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.forename: Jiande
authors.initials: J
authors.lastname: Gu
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D003198:Computer Simulation; D004573:Electrolytes / Q000737:chemistry; D005449:Fluorenes / Q000737:chemistry*; D008956:Models, Chemical; D013050:Spectrometry, Fluorescence; D013830:Thiadiazoles / Q000737:chemistry; D013997:Time Factors
chemical_list: D004573:Electrolytes; D005449:Fluorenes; D013830:Thiadiazoles; C545278:poly(9,9'-bis(6''-N,N,N-trimethylammonium)hexyl)fluorene-co-alt-4,7-(2,1,3-benzothiadiazole) dibromide; C015700:benzo-1,2,3-thiadiazole; C041509:fluorene