Projects per year
Owing to their intense emission, low toxicity and solubility in aqueous medium, fluorescent organic nanoparticles (FONs) have emerged as promising alternatives to inorganic ones for the realization of exogenous probes for bioimaging applications. However, the intimate structure of FONs in solution, as well as the role played by intermolecular interactions on their optical properties, remains challenging to study. Following a recent Second-Harmonic Scattering (SHS) investigation led by two of us [Daniel et al., ACS Photonics, 2015, 2, 1209], we report herein a computational study of the structural organization and second-order nonlinear optical (NLO) properties of FONs based on dipolar chromophores incorporating a hydrophobic triphenylamine electron-donating unit and a slightly hydrophilic aldehyde electron-withdrawing unit at their extremities. Molecular dynamics simulations of the FON formation in water are associated with quantum chemical calculations, to provide insight into the molecular aggregation process, the molecular orientation of the dipolar dyes within the nanoparticles, and the dynamical behavior of their NLO properties. Moreover, the impact of intermolecular interactions on the NLO responses of the FONs is investigated by employing the tight-binding version of the recently developed simplified time-dependent density functional theory (sTD-DFT) approach, allowing the all-atom quantum mechanics treatment of nanoparticles. This journal is
|Number of pages||12|
|Journal||Physical Chemistry Chemical Physics|
|Publication status||Published - 7 Nov 2021|
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- 1 Finished
CÉCI – Consortium of high performance computing centers
CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.
1/01/18 → 31/12/22
High Performance Computing Technology Platform
Benoît Champagne (Manager)Technological Platform High Performance Computing
Facility/equipment: Technological Platform
Quantum Chemistry Investigations on Nonlinear Optical Materials: from Reference to Complex SystemsAuthor: Beaujean, P., 7 Oct 2021
Supervisor: CHAMPAGNE, B. (Supervisor), DEPARIS, O. (President), DE WERGIFOSSE, M. (Jury), Liegeois, V. (Jury), Vercauteren, D. (Jury), Castet, F. (External person) (Jury) & Sanguinet, L. (External person) (Jury)
Student thesis: Doc types › Doctor of SciencesFile