Titre :	A New Class of Second-Order Nonlinear Optical Photoswitches:Insights from Quantum Chemical Calculations
Type de document :	texte imprimé
Auteurs :	Noureddine Khelfaoui, Auteur ; Dihia Yahiaoui, Auteur ; D. Hannachi, Directeur de thèse
Année de publication :	2022
Importance :	1 vol (57 f .)
Format :	29cm
Langues :	Français (fre)
Catégories :	Thèses & Mémoires:Chimie
Mots-clés :	PhotosTD-DFT hydrazone photoswitch
Index. décimale :	540 Chimie et sciences connexes
Résumé :	By selecting 36 E/Z photoswitches molecules, the electronic parameters, reactivity descriptors, BLA values, binding energy, and linear and nonlinear optical properties were calculated at the ωB97X-D/6-311+g(d) level of theory. In this work, for the first time, we show that the presence of RCP with H-bond dramatically enhances the photophysical properties of the hydrazone photoswitch, especially due to the less localized electrons in the molecular geometry of Z-isomers. Regarding their NLO properties, we found that the decrease of the incident wavelengths from λ = 1340 nm to λ=695 nm, the dispersion of optical nonlinearity of Z and E isomer has achieved the maximum at ????????????????λ (λ = 695 nm) = 337631 au and ????????????????λ (λ = 695 nm) = 142527 au) for Z1-isomers, indicating that the resonance effect of the hyperpolarizability amplified with the decrease of incident wavelengths. The agreement between the quantum calculation and experimental spectra is demonstrated when TD-DFT calculations are performed with the optimally-tuned version of the DFT hybrid including dispersion, not only improving the relative intensities of the absorption bands but also the ???????????? position. A noteworthy finding was that the Z-isomer was suggested to promote the performance in NLO applications than the E-isomer.
Côte titre :	MACH/0256
En ligne :	https://drive.google.com/file/d/13AbYSUzWP0Ob5hj7f1_8huqjAEdGFnSQ/view?usp=share [...]
Format de la ressource électronique :	pdf

A New Class of Second-Order Nonlinear Optical Photoswitches:Insights from Quantum Chemical Calculations [texte imprimé] / Noureddine Khelfaoui, Auteur ; Dihia Yahiaoui, Auteur ; D. Hannachi, Directeur de thèse . - 2022 . - 1 vol (57 f .) ; 29cm.
Langues : Français (fre)

Catégories :	Thèses & Mémoires:Chimie
Mots-clés :	PhotosTD-DFT hydrazone photoswitch
Index. décimale :	540 Chimie et sciences connexes
Résumé :	By selecting 36 E/Z photoswitches molecules, the electronic parameters, reactivity descriptors, BLA values, binding energy, and linear and nonlinear optical properties were calculated at the ωB97X-D/6-311+g(d) level of theory. In this work, for the first time, we show that the presence of RCP with H-bond dramatically enhances the photophysical properties of the hydrazone photoswitch, especially due to the less localized electrons in the molecular geometry of Z-isomers. Regarding their NLO properties, we found that the decrease of the incident wavelengths from λ = 1340 nm to λ=695 nm, the dispersion of optical nonlinearity of Z and E isomer has achieved the maximum at ????????????????λ (λ = 695 nm) = 337631 au and ????????????????λ (λ = 695 nm) = 142527 au) for Z1-isomers, indicating that the resonance effect of the hyperpolarizability amplified with the decrease of incident wavelengths. The agreement between the quantum calculation and experimental spectra is demonstrated when TD-DFT calculations are performed with the optimally-tuned version of the DFT hybrid including dispersion, not only improving the relative intensities of the absorption bands but also the ???????????? position. A noteworthy finding was that the Z-isomer was suggested to promote the performance in NLO applications than the E-isomer.
Côte titre :	MACH/0256
En ligne :	https://drive.google.com/file/d/13AbYSUzWP0Ob5hj7f1_8huqjAEdGFnSQ/view?usp=share [...]
Format de la ressource électronique :	pdf