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N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence
Author(s) -
Graham Christina,
Moral Mónica,
Muccioli Luca,
Olivier Yoann,
PérezJiménez Ángel J.,
SanchoGarcía JuanCarlos
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25562
Subject(s) - pyridinium , acceptor , doping , pyridine , fluorescence , singlet state , chemistry , surface modification , photochemistry , chemical physics , materials science , computational chemistry , nanotechnology , optoelectronics , atomic physics , physics , organic chemistry , optics , excited state , condensed matter physics
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.