Projects per year
This work demonstrates that covalent organic frameworks (COFs) can exhibit large second-order nonlinear (NLO) responses and that these NLO responses can be modulated as a function of successive enol-imine/keto-enamine tautomerisms, leading to efficient solid-state second-order NLO switches. The proof of concept is given by evidencing, by means of periodic boundary condition (time-dependent) density functional theory calculations, the large amplitudes of the second-order NLO susceptibility, χ(2), of two-dimensional COFs built from the assembly of tris(N-salicylideneaniline) units as well as their variations when switching between keto and enol forms. Calculations further demonstrate the key role of symmetry, that is, the distribution of enol and keto functions in the unit cell, on the χ(2) values as well as on their dipolar/octupolar character.
|Number of pages||9|
|Journal||Journal of Physical Chemistry C|
|Publication status||Published - 5 Nov 2020|
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- 3 Finished
CÉCI – Consortium of high performance computing centers
CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.
1/01/18 → 31/12/22
ARC 15/20-068: Improving the Photochromism and Thermochromism in the Solid State by Co-crystallization : an Integrated Physico-chemical Approach
CHAMPAGNE, B., Wouters, J. & Leyssens, T.
1/09/15 → 31/12/20
High Performance Computing Technology Platform
Benoît Champagne (Manager)Technological Platform High Performance Computing
Facility/equipment: Technological Platform