Projects per year
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.
|Number of pages||8|
|Journal||Journal of physical chemistry A|
|Publication status||Published - 28 May 2015|
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- 3 Finished
Subvention - Professeur de recherche Francqui
Nakano, M. & Castet, F.
1/09/12 → 31/12/15
PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)
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
consortium des équipements de calcul intensif
1/01/11 → 31/12/22
High Performance Computing Technology Platform
Benoît Champagne (Manager)Technological Platform High Performance Computing
Facility/equipment: Technological Platform
Study of the linear and second-order nonlinear optical properties of a biphotochromic switch: a multidisciplinary approachAuthor: Quertinmont, J., 2016
Supervisor: Champagne, B. (Supervisor)
Student thesis: Master types › Master in Chemistry