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Yurash, Brett ; Leifert, Dirk ; Reddy, G. N. Manjunatha ; Cao, David Xi ; Biberger, Simon ; Brus, Viktor V. ; Seifrid, Martin ; Santiago, Peter J. ; Köhler, Anna ; Chmelka, Bradley F. ; Bazan, Guillermo C. ; Nguyen, Thuc-Quyen:
Atomic-Level Insight into the Postsynthesis Band Gap Engineering of a Lewis Base Polymer Using Lewis Acid Tris(pentafluorophenyl)borane.
In: Chemistry of Materials.
Bd. 31
(2019)
Heft 17
.
- S. 6715-6725.
ISSN 1520-5002
DOI: https://doi.org/10.1021/acs.chemmater.9b01224
Abstract
In this report, we investigate the binding properties of the Lewis acid tris(pentafluorophenyl)borane with a Lewis base semiconducting polymer, PFPT, and the subsequent mechanism of band gap reduction. Experiments and quantum chemical calculations confirm that the formation of a Lewis acid adduct is energetically favorable (ΔG° < −0.2 eV), with preferential binding at the pyridyl nitrogen in the polymer backbone over other Lewis base sites. Upon adduct formation, ultraviolet photoelectron spectroscopy indicates only a slight decrease in the HOMO energy, implying that a larger reduction in the LUMO energy is primarily responsible for the observed optical band gap narrowing (ΔEopt = 0.3 eV). Herein, we also provide the first spatially resolved picture of how Lewis acid adducts form in heterogeneous, disordered polymer/tris(pentafluorophenyl)borane thin films via one- (1D) and two-dimensional (2D) solid-state nuclear magnetic resonance. Notably, solid-state 1D 11B, 13C{1H}, and 13C{19F} cross-polarization magic-angle spinning (CP-MAS) NMR and 2D 1H{19F} and 1H{1H} correlation NMR analyses establish that BCF molecules are intercalated between branched C16H33 side chains with the boron atom facing toward the pyridyl nitrogen atoms of PFPT.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Institutionen der Universität: | Fakultäten > Fakultät für Mathematik, Physik und Informatik > Physikalisches Institut Fakultäten > Fakultät für Mathematik, Physik und Informatik > Physikalisches Institut > Lehrstuhl Experimentalphysik II - Optoelektronik weicher Materie Fakultäten > Fakultät für Mathematik, Physik und Informatik > Physikalisches Institut > Lehrstuhl Experimentalphysik II - Optoelektronik weicher Materie > Lehrstuhl Experimentalphysik II - Optoelektronik weicher Materie - Univ.-Prof. Dr. Anna Köhler Fakultäten Fakultäten > Fakultät für Mathematik, Physik und Informatik |
| Titel an der UBT entstanden: | Ja |
| Themengebiete aus DDC: | 500 Naturwissenschaften und Mathematik > 530 Physik |
| Eingestellt am: | 19 Dec 2019 08:40 |
| Letzte Änderung: | 06 Apr 2022 06:35 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/53635 |