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- Title
Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups.
- Authors
Kishi, Ryohei; Katsurayama, Tsubasa; Ochi, Shoki; Makino, Akihiro; Matsushita, Naoyuki; Saito, Michika; Nagami, Takanori; Fujiyoshi, Jun ‐ ya; Nakano, Masayoshi
- Abstract
The diradical characters ( y) and third-order nonlinear optical (NLO) properties of open-shell quinoidal oligothiophene derivatives with phenoxyl groups, and the corresponding reduced (hydrogenated)-state oligomers, are investigated by using the broken-symmetry density functional theory method. The oxidized (dehydrogenated) states are predicted to have an open-shell singlet ground state and their y values increase with the number of units. Static second hyperpolarizabilities ( γ) of the open-shell oligomers with intermediate y are shown to be enhanced significantly compared with those of the closed-shell analogues. Furthermore, owing to the effective diradical distances, the γ values of open-shell oligomers are found to exceed that of s-indaceno[1,2,3- cd;5,6,7- c′ d′]diphenalene, which is known as an organic molecule with the largest two-photon absorption cross-section in this size of the pure hydrocarbons. This feature extends the range of efficient open-shell third-order NLO materials to a novel class of one-dimensional conjugated oligomers with redox-based high tunability of third-order NLO properties.
- Subjects
OLIGOTHIOPHENES; PHENOXY groups; OLIGOMERS; NONLINEAR optics; DENSITY functional theory
- Publication
ChemistryOpen, 2017, Vol 6, Issue 4, p506
- ISSN
2191-1363
- Publication type
Article
- DOI
10.1002/open.201700083