Projets par an
Résumé
The first hyperpolarizability of the four trans forms of a dithienylethene indolinooxazolidine biphotochrome in acetonitrile solution has been evaluated by using two solvation models, an explicit and an implicit one. The implicit solvation model is the integral equation formalism of the polarizable continuum model (IEF-PCM), whereas in the explicit one, the solvent molecules are represented by point charges, of which the positions have been generated by Monte Carlo simulations whereas the solute is treated quantum mechanically. At optical frequencies, first hyperpolarizabilities calculated with the implicit solvation model are usually larger than those obtained with the multiscale approach. However, both approaches predict similar contrasts, indicating that implicit solvation models such as IEF-PCM are well-suited to describe the variations in the NLO responses of molecular switches. In addition, the analysis of the contrasts of first hyperpolarizabilities shows that the biphotochrome can act as a three-state NLO switch.
langue originale | Anglais |
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Pages (de - à) | 5496-5503 |
Nombre de pages | 8 |
journal | Journal of physical chemistry A |
Volume | 119 |
Numéro de publication | 21 |
Les DOIs | |
Etat de la publication | Publié - 28 mai 2015 |
Projets
- 3 Terminé
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Subvention - Professeur de recherche Francqui
Nakano, M. & Castet, F.
1/09/12 → 31/12/15
Projet: Recherche
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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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Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
Thèses de l'étudiant
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Study of the linear and second-order nonlinear optical properties of a biphotochromic switch: a multidisciplinary approach
Auteur: Quertinmont, J., 2016Superviseur: Champagne, B. (Promoteur)
Student thesis: Master types › Master en sciences chimiques