Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes |
| |
| Authors: | Yinghong Sheng Jerzy Leszczynski Thuc-Quyen Nguyen Anu Bamgbelu |
| |
| Institution: | (1) Computational Center for Molecular Structure and Interactions, Jackson State University, 1400 J. R. Lynch Street, Jackson, MS 39217, USA;(2) Department of Chemistry and Biochemistry, Institute for Polymers and Organic Solids, University of California, Santa Barbara, CA 93106, USA |
| |
| Abstract: | A theoretical study using density functional theory was performed to understand the structure/property relationship of the
cationic conjugated polyelectrolytes, poly9,9-bis-(6′-N,N,N-trimethylammonium) hexyl] fluorene-alt-4,7-(2,1,3-benzothiadiazole)] (PFBT-X, where X = Br). The torsion angle between the fluorene and benzothiadiazole units in the PFBT monomer was found to substantially affect
the structural and electronic properties of the cationic PFBT monomer. The changes of geometrical parameter, HOMO and LUMO energy levels, and band gap, as well as the absorption maximum
are discussed in terms of the torsion in the PFBT monomer structure. For comparison, its neutral analogue, the monomer of
poly(9,9-di-n-octylfluorene-alt-benzothiadiazole) (F8BT) was also studied. The length of conjugation backbone was also examined. |
| |
| Keywords: | Cationic conjugated polyelectrolyte Torsion angle Band gap Absorption maximum Density functional theory |
| 本文献已被 SpringerLink 等数据库收录！ |
|
