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Résumé
Using the spin-unrestricted density functional theory method, the relationship between the diradical characters (γ) and the longitudinal second hyperpolarizabilities (γ) has been investigated for several cyclic thiazyl compounds (TZs) and polyacenes (PAs) involving up to six fused rings (N = 6). It turns out that y strongly depends on the substitution position of the nitrogen and sulfur atoms in the five-membered rings of TZs and that its increase with N depends on the substitution positions. The γ values of TZs show an enhancement for intermediate y values and are significantly larger than those of PAs of similar size.
langue originale | Anglais |
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Pages (de - à) | 112-116 |
Nombre de pages | 5 |
journal | Chemical Physics Letters |
Volume | 585 |
Les DOIs | |
Etat de la publication | Publié - 19 sept. 2013 |
Empreinte digitale
Examiner les sujets de recherche de « Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds ». Ensemble, ils forment une empreinte digitale unique.Projets
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PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)
Champagne, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
Projet: Recherche
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TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN
BONIFAZI, D., Champagne, B., FORENSI, S., SEGERIE, A. & Melinte, S.
1/09/09 → 31/08/14
Projet: Recherche
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique