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Atomic-Level Insight into the Postsynthesis Band Gap Engineering of a Lewis Base Polymer Using Lewis Acid Tris(pentafluorophenyl)borane

Title data

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. Vol. 31 (2019) Issue 17 . - pp. 6715-6725.
ISSN 0897-4756
DOI: https://doi.org/10.1021/acs.chemmater.9b01224

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Experimental Physics II - Optoelectronics of Soft Matter
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Experimental Physics II - Optoelectronics of Soft Matter > Chair Experimental Physics II - Optoelectronics of Soft Matter - Univ.-Prof. Dr. Anna Köhler
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 19 Dec 2019 08:40
Last Modified: 19 Dec 2019 08:40
URI: https://eref.uni-bayreuth.de/id/eprint/53635