Titre :	The effect of the electron-donating and withdrawing substituents on tuning the nonlinear optical properties of bis-TTF compounds: DFT calculations
Type de document :	texte imprimé
Auteurs :	Dounia Aitouche ; D. Hannachi, Directeur de thèse
Editeur :	Setif:UFA
Année de publication :	2020
Importance :	1 vol (52 f .)
Langues :	Français (fre)
Catégories :	Thèses & Mémoires:Chimie
Mots-clés :	Propriétés optiques non linéaires du bis-TTF Effet du don d'électrons Chimie théorique:calcul
Index. décimale :	540 Chimie et sciences connexes
Résumé :	In this work, we employed density functional theory to investigate NLO properties of Bis(tetrathiafulvalenyldithio) linked by a germane. The investigations show that different substituents at different substituent positions have great effects on electronic structure, chemical reactivity and the first and second-order NLO properties. The introduction of donor or acceptor unit at R1 – R4 positions can effectively augments band gap and 4 donor groups (Ri,, i= 1 to4) increases the electron-donating capacity of Ti compounds. On the other hand, the introduction of NHMe and COCN donor, acceptor unit, respectively at R1 and R2 positions may obtain the largest hyperpolarizability values. Furthermore, the introduction of NH3 and COCN group at the position R1- R2 displayed largest second harmonic generation values. All these molecules have large first hyperpolarizability values than the reference molecules, indicating that the second-order NLO response can be effectively tuned by the introduction of donor or acceptor group. The studied Ti where i=1 to 40 compounds have the possibility to be excellent secondorder NLO materials.
Côte titre :	MACH/0154
En ligne :	https://drive.google.com/file/d/162acxGeWXbo1cSsX77B3kAtD_3IUB9_F/view?usp=shari [...]
Format de la ressource électronique :	pdf

The effect of the electron-donating and withdrawing substituents on tuning the nonlinear optical properties of bis-TTF compounds: DFT calculations [texte imprimé] / Dounia Aitouche ; D. Hannachi, Directeur de thèse . - [S.l.] : Setif:UFA, 2020 . - 1 vol (52 f .).
Langues : Français (fre)

Catégories :	Thèses & Mémoires:Chimie
Mots-clés :	Propriétés optiques non linéaires du bis-TTF Effet du don d'électrons Chimie théorique:calcul
Index. décimale :	540 Chimie et sciences connexes
Résumé :	In this work, we employed density functional theory to investigate NLO properties of Bis(tetrathiafulvalenyldithio) linked by a germane. The investigations show that different substituents at different substituent positions have great effects on electronic structure, chemical reactivity and the first and second-order NLO properties. The introduction of donor or acceptor unit at R1 – R4 positions can effectively augments band gap and 4 donor groups (Ri,, i= 1 to4) increases the electron-donating capacity of Ti compounds. On the other hand, the introduction of NHMe and COCN donor, acceptor unit, respectively at R1 and R2 positions may obtain the largest hyperpolarizability values. Furthermore, the introduction of NH3 and COCN group at the position R1- R2 displayed largest second harmonic generation values. All these molecules have large first hyperpolarizability values than the reference molecules, indicating that the second-order NLO response can be effectively tuned by the introduction of donor or acceptor group. The studied Ti where i=1 to 40 compounds have the possibility to be excellent secondorder NLO materials.
Côte titre :	MACH/0154
En ligne :	https://drive.google.com/file/d/162acxGeWXbo1cSsX77B3kAtD_3IUB9_F/view?usp=shari [...]
Format de la ressource électronique :	pdf