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Résumé
Switching on an external electric field (F) along the electron correlation direction produces a giant enhancement of the second hyperpolarizability γ in a polyaromatic diradicaloid having intermediate diradical character. This has been evidenced by carrying out spin-unrestricted density functional theory calculations with the LC-UBLYP long-range corrected exchange-correlation functional for the s-indaceno[1,2,3-cd;5,6,7-c′d′]diphenalene (IDPL) diradical compound in comparison to a closed-shell analogue of similar size composed of two pyrene moieties (PY2). For IDPL, the field-induced enhancement ratio is estimated to reach 4 orders of magnitude for an electric field of 0.0077 a.u., whereas it is less than a factor of 2 for PY2. Moreover, an enhancement is also observed by substituting both-end phenalenyl rings of IDPL with donor (NH2)/acceptor (NO2) groups, but this enhancement is limited to about 2 orders of magnitude. These enhancements are associated with a reduction of the diradical character (and therefore an improved thermal stability) as well as with the appearance of substantial type-I contributions to γ.
langue originale | Anglais |
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Pages (de - à) | 1094-1098 |
Nombre de pages | 5 |
journal | Journal of Physical Chemistry Letters |
Volume | 2 |
Numéro de publication | 9 |
Les DOIs | |
Etat de la publication | Publié - 5 mai 2011 |
Empreinte digitale
Examiner les sujets de recherche de « Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor-acceptor substitution ». Ensemble, ils forment une empreinte digitale unique.Projets
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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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Systèmes supramoléculaires fonctionnels (PAI P6/27)
CHAMPAGNE, B., Wouters, J., BOTEK, E., DE WERGIFOSSE, M., GUTHMULLER, J., Liegeois, V., NORBERG, B., Plaquet, A., STAELENS, N. & Vercauteren, D.
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Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique