TY - JOUR
T1 - N-doped cycloparaphenylenes
T2 - Tuning electronic properties for applications in thermally activated delayed fluorescence
AU - Graham, Christina
AU - Moral, Mónica
AU - Muccioli, Luca
AU - Olivier, Yoann
AU - Pérez-Jiménez, Ángel J.
AU - Sancho-García, Juan Carlos
N1 - Funding Information:
We acknowledge the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through project CTQ2014–55073-P, the E2TP-CYTEMA-SANTANDER program, the French national grant ANR-10-LABX-0042-AMADEus managed by the National Research Agency under the initiative of excellence IdEx Bordeaux programme (reference ANR-10-IDEX-0003-02), the Programme d'Excellence de la Région Wallonne (OPTI2MAT project), and the European Unions Horizon 2020 research and innovation program under Grant Agreement No. 646176 (EXTMOS project). Computational resources in Mons have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant no. 2.5020.11.
Publisher Copyright:
© 2017 Wiley Periodicals, Inc.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/6/15
Y1 - 2018/6/15
N2 - We theoretically characterize a series of substituted cycloparaphenylene nanohoops to study the effect of incorporating an electron-withdrawing group into their cyclic structure. We systematically vary the nature, position, and number of nitrogen-containing acceptor groups in both neutral (pyridine) and charged forms (pyridinium and methylpyridinium) to provide insights into how this functionalization affects the structural, electronic, and optical properties of these systems. We focus also on the singlet-triplet energy difference, with low values found, which might pave the way to further applications in the field of devices for light-emitting applications providing a potential class of TADF-based emitters.
AB - We theoretically characterize a series of substituted cycloparaphenylene nanohoops to study the effect of incorporating an electron-withdrawing group into their cyclic structure. We systematically vary the nature, position, and number of nitrogen-containing acceptor groups in both neutral (pyridine) and charged forms (pyridinium and methylpyridinium) to provide insights into how this functionalization affects the structural, electronic, and optical properties of these systems. We focus also on the singlet-triplet energy difference, with low values found, which might pave the way to further applications in the field of devices for light-emitting applications providing a potential class of TADF-based emitters.
KW - density functional theory
KW - donor–acceptor cycloparaphenylenes
KW - optoelectronic properties
KW - TD-DFT
KW - thermally activated delayed fluorescence
UR - http://www.scopus.com/inward/record.url?scp=85046361380&partnerID=8YFLogxK
U2 - 10.1002/qua.25562
DO - 10.1002/qua.25562
M3 - Article
AN - SCOPUS:85046361380
SN - 0020-7608
VL - 118
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 12
M1 - e25562
ER -