Projects per year
Abstract
Quasi-one-dimensional open-shell ladder oligomers composed of fully conjugated five-and six-membered rings are investigated to describe their open-shell singlet character and their third-order nonlinear optical (NLO) responses using density functional theory calculations. The nature of the repeating structures is shown to modify the multi-radical nature described by multiple diradical characters, the bond-length alternation, and the local aromaticity. The calculation of the third-order NLO properties (γ, the second hyperpolarizability) reveals that the open-shell ladder oligomers with small multiple diradical characters exhibit the largest γ values. At the infinite chain length limit, the static γ value per fused-ring is estimated to reach about 3.6 times that of polyacene, and about half that of all-trans-polyacetylene. The present study gives the first detailed clarification of the multi-radical character and the local aromaticity in real multi-radical ladder oligomers, and the first demonstration that these oligomers are efficient NLO candidates with both large γ and high rigidity.
Original language | English |
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Pages (from-to) | 779-789 |
Number of pages | 11 |
Journal | Organic Chemistry Frontiers |
Volume | 4 |
Issue number | 5 |
DOIs | |
Publication status | Published - 1 May 2017 |
Keywords
- open-shell singlet
- multi radical nature
- aromaticity
- second hyperpolarisabillity
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Dive into the research topics of 'A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability'. Together they form a unique fingerprint.Projects
- 4 Finished
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Quantum chemical design of open-shell nonlinear optical materials
Champagne, B., SEIDLER, T., DE WERGIFOSSE, M. & Nakano, M.
1/04/14 → 31/12/21
Project: Research
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Subvention - Professeur de recherche Francqui
Nakano, M. & Castet, F.
1/09/12 → 31/12/15
Project: Research
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Functional Supramolecular Systems (IUAP No. P7/5) – Modeling the nonlinear optical properties of functionalized surfaced and complex systems
NENON, S. & Champagne, B.
1/06/12 → 31/12/13
Project: PHD
Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform