Structural, chemical reactivity, optical and nonlinear Optical properties of Ln (TPH2)2 where ln =La, Pr, Sm, Eu, Gd, Dy, Tm, Yb and lu : DFT + TDDFT study / Khireddine, ahlem

Public ISBD Titre : Structural, chemical reactivity, optical and nonlinear Optical properties of Ln (TPH2)2 where ln =La, Pr, Sm, Eu, Gd, Dy, Tm, Yb and lu : DFT + TDDFT study Type de document : texte imprimé Auteurs : Khireddine, ahlem ; Douniazed HANNACHI, Directeur de thèse Editeur : Setif:UFA Année de publication : 2016 Importance : 1vol. (48f.) Format : 30cm. Catégories : Thèses & Mémoires:Chimie Mots-clés : structural,chemical,reactivity,optical,nonlinear optical,Ln(Tp) Résumé : Conclusion The present study on Ln(TpH2)2 lanthanide complexes is carried out to understand their structure, reactivity, optical properties and nonlinear optical (NLO) response and further to find correlation between these parameters. The DFT quantum calculation shows that the Ln(TpH2)2 complexes possess trigonal antiprismatic isostructural (sandwich-like) linear and bent structures. The good correlation between the inter-triangular separation (h Ã…) and the volume (V Ã…3) of sandwich-like linear structure. The calculation of global and local reactivity indices indicates that Eu(TpH2)2 is harder and less reactivethan all complexes and the lanthanide atom is an electron donating site only the Yb, respectively. The differences between both structures confirmed by the (QTAIM) topological study that there are twohydrogen bonds and two cages in the bent structure, and completely missing in linear sandwich-likestructures. For the first time, our results demonstrating that the NLO activity enhancement is more related to the direct contribution of 5 Note de contenu : Table of content Abstract 2 Acknowledgments 4 Table of contents 6 1- Introduction 7 2- Computational method 9 3- Reactivity 10 3-1 Global Reactivity indices 10 3-2 Local Reactivity 11 4- Nonlinear optical 11 5- Results and discussion 13 5-1 Complex structures 13 5-2 Reactivity 15 5-3 Polarizability and first hyperpolarizability 17 5-4 Effect of solvent 19 5-5 The frontier Molecular orbital analysis 21 5-6 TDDFT 22 5-7 Topological study of electron density: QTAIM analysis 24 6- Conclusion 28 7- References 30 8- Supporting information 35 Côte titre : MACH/0041 Structural, chemical reactivity, optical and nonlinear Optical properties of Ln (TPH2)2 where ln =La, Pr, Sm, Eu, Gd, Dy, Tm, Yb and lu : DFT + TDDFT study [texte imprimé] / Khireddine, ahlem ; Douniazed HANNACHI, Directeur de thèse . - [S.l.] : Setif:UFA, 2016 . - 1vol. (48f.) ; 30cm. Catégories : Thèses & Mémoires:Chimie Mots-clés : structural,chemical,reactivity,optical,nonlinear optical,Ln(Tp) Résumé : Conclusion The present study on Ln(TpH2)2 lanthanide complexes is carried out to understand their structure, reactivity, optical properties and nonlinear optical (NLO) response and further to find correlation between these parameters. The DFT quantum calculation shows that the Ln(TpH2)2 complexes possess trigonal antiprismatic isostructural (sandwich-like) linear and bent structures. The good correlation between the inter-triangular separation (h Ã…) and the volume (V Ã…3) of sandwich-like linear structure. The calculation of global and local reactivity indices indicates that Eu(TpH2)2 is harder and less reactivethan all complexes and the lanthanide atom is an electron donating site only the Yb, respectively. The differences between both structures confirmed by the (QTAIM) topological study that there are twohydrogen bonds and two cages in the bent structure, and completely missing in linear sandwich-likestructures. For the first time, our results demonstrating that the NLO activity enhancement is more related to the direct contribution of 5 Note de contenu : Table of content Abstract 2 Acknowledgments 4 Table of contents 6 1- Introduction 7 2- Computational method 9 3- Reactivity 10 3-1 Global Reactivity indices 10 3-2 Local Reactivity 11 4- Nonlinear optical 11 5- Results and discussion 13 5-1 Complex structures 13 5-2 Reactivity 15 5-3 Polarizability and first hyperpolarizability 17 5-4 Effect of solvent 19 5-5 The frontier Molecular orbital analysis 21 5-6 TDDFT 22 5-7 Topological study of electron density: QTAIM analysis 24 6- Conclusion 28 7- References 30 8- Supporting information 35 Côte titre : MACH/0041

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