Elaboration of new molecular materials using bottom-up and self-assembly approaches with multiple optical, thermodynamic and thermal properties: experimental and theoretical approach / Rima Kiche

Public ISBD Titre : Elaboration of new molecular materials using bottom-up and self-assembly approaches with multiple optical, thermodynamic and thermal properties: experimental and theoretical approach Type de document : document électronique Auteurs : Rima Kiche, Auteur ; Louiza Ouksel, Directeur de thèse Editeur : Sétif:UFA1 Année de publication : 2025 Importance : 1 vol (99 f.) Format : 29 cm Langues : Anglais (eng) Catégories : Thèses & Mémoires:Physique Mots-clés : Physique Index. décimale : 530 - Physique Résumé : This study investigates two new ionic organic-inorganic hybrid materials—2,4-diamino-6- phenyl-1,3,5-triazinium perchlorate and 2,4,6-triamino-1,3,5-triazin-1,3-dium bisperchlorate monohydrate,—and ionic liquids (ILs). The hybrid materials exhibit good transparency in the visible range and UV absorbance, with thermal stabilities of 290 °C and 256 °C, respectively, stabilized by hydrogen bonding. The ILs demonstrate high thermal stability (>300 °C), a low glass transition temperature (-34 °C), anisotropic optical responses, and visible transparency, with overlapping UV absorption bands. Density Functional Theory (DFT) calculations reveal high hardness, stability, and low reactivity for the ILs, providing insights into molecular orbitals and electrostatic potentials. Modified carbon paste electrodes (CPEs) show high sensitivity, faster redox reactions, and efficient charge transfer, confirmed by electrochemical studies. These findings highlight the potential of hybrid materials and ILs for optoelectronic and electrocatalytic applications. Note de contenu : Sommaire I. Bibliography ........................................................................................................................ 4 I.1 Ionic materials .................................................................................................................. 4 I.1.1 Hybrid organic-inorganic materials .............................................................................. 4 I.1.1.1 Definition .............................................................................................................. 4 I.1.1.2 Classification ......................................................................................................... 5 I.1.1.3 Approaches of elaboration .................................................................................... 5 I.1.1.4 Common hybrids families ..................................................................................... 6 I.1.2 Ionic liquids .................................................................................................................. 8 I.1.2.1 Definition .............................................................................................................. 8 I.1.2.2 Elaboration ............................................................................................................ 8 I.1.2.3 Classes of ILs ........................................................................................................ 9 I.1.2.4 Key characteristics and techniques for understanding ILs .................................. 10 I.1.2.5 Comparable ILs to the used ones, their properties and some examples of applications ........................................................................................................................ 12 I.2 Aims of this work ........................................................................................................... 16 I.3 References ...................................................................................................................... 17 Chapter II II. Experimental and methods ................................................................................................. 22 II.1 Synthesis........................................................................................................................ 22 II.1.1.1 Ionic organic-inorganic hybrid materials ........................................................ 22 II.1.2 Ionic materials ......................................................................................................... 23 II.1.2.1 Ionic liquids ..................................................................................................... 23 II.1.3 Organic molecules .................................................................................................. 23 II.2 Analysis techniques ........................................................................................................ 24 II.2.1 Single crystal X-ray diffraction (SXRD) ................................................................ 24 II.2.2 UV–Visible and FT-IR spectroscopies ................................................................... 24 II.2.3 Thermo-gravimetric analysis .................................................................................. 24 II.2.4 Atomic force microscopy (AFM) ........................................................................... 25 II.3 Applications ................................................................................................................... 25 II.3.1 Corrosion inhibition ................................................................................................ 25 II.3.1.1 Weight loss measurements .............................................................................. 25 II.3.1.2 Electrochemical method .................................................................................. 27 II.3.2 Carbon paste electrodes elaboration ....................................................................... 28 II.3.2.1 Preparation of carbon paste electrodes (CPEs) ................................................ 28 II.4 Quantum calculation methods ........................................................................................ 29 II.4.1 Born-Oppenheimer approximation ......................................................................... 30 II.4.2 Hartree approximation ............................................................................................ 31 II.4.3 Hartree –Fock approximation ................................................................................. 31 II.4.4 Density functional theory (DFT) ............................................................................ 32 II.4.4.1 Hohenberg–Kohn theorems ............................................................................. 32 II.4.4.2 Kohn-Sham approach ...................................................................................... 33 II.4.4.3 Exchange-correlation functional ...................................................................... 33 II.5 Gaussian ......................................................................................................................... 34 II.5.1 Molecular Dynamic Simulation .............................................................................. 34 II.6 References ...................................................................................................................... 36 Chapter III III. Structural, spectroscopy and thermal properties of ionic organic-inorganic crystal materials…………………………………….……………………………………………………37 III.1 Introduction .................................................................................................................... 37 III.2 First material .................................................................................................................. 37 III.2.1 SXRD study ............................................................................................................ 37 III.2.1.1 3D supra-molecular network ........................................................................... 41 III.2.2 Spectroscopy studies ............................................................................................... 42 III.2.2.1 FT-IR spectroscopy ......................................................................................... 42 III.2.2.2 UV-Vis. spectroscopy ...................................................................................... 44 III.2.2.3 Thermo-gravimetric studies ............................................................................. 44 III.3 Second material .............................................................................................................. 45 III.3.1 SXRD study ............................................................................................................ 45 III.3.1.1 3D supra-molecular network ........................................................................... 49 III.3.2 Spectroscopy studies ............................................................................................... 51 III.3.2.1 FT-IR spectroscopy ......................................................................................... 51 III.3.2.2 UV-Visible spectroscopy ................................................................................. 52 III.3.3 Thermo-gravimetric studies .................................................................................... 53 III.4 Conclusions .................................................................................................................... 53 III.5 References ...................................................................................................................... 55 Chapter IV IV. Structural, spectroscopy, thermal and thermodynamic and NLO properties of three imidazolium based ionic liquids: theoretical and experimental approaches ................................. 57 IV.1 Introduction .................................................................................................................... 57 IV.2 Optimized geometries .................................................................................................... 57 IV.3 Vibrational analysis ........................................................................................................ 60 IV.4 Thermal analysis ............................................................................................................ 62 IV.5 Quantum Chemistry results (DFT) ................................................................................. 63 IV.5.1 Molecular orbitals (MOs) ....................................................................................... 63 IV.5.2 Mapping Electrostatic Potential (MEP), partial charges and dipolar moments ...... 65 IV.5.3 Reactivity and stability ........................................................................................... 67 IV.5.4 Thermal and thermodynamics properties................................................................ 68 IV.5.5 Non-linear optical properties (NLO) ...................................................................... 70 IV.5.6 Optical properties .................................................................................................... 72 IV.6 Conclusion ...................................................................................................................... 74 IV.7 References ...................................................................................................................... 76 Chapter V V. Corrosion inhibition and carbon paste electrodes elaboration applications ....................... 79 V.1 Corrosion inhibition ....................................................................................................... 79 V.1.1 Weight loss measurements ...................................................................................... 79 V.1.1.1 Organic molecules ............................................................................................... 79 V.1.1.2 Ionic material....................................................................................................... 80 V.1.2 Atomic Force Microscopy ...................................................................................... 81 V.1.2.1 Organic molecules ............................................................................................... 81 V.1.2.2 Ionic material....................................................................................................... 83 V.1.3 Electrochemical results ........................................................................................... 84 V.1.3.1 Polarization studies ............................................................................................. 84 V.1.3.2 Electrochemical impedance spectroscopy (EIS) ................................................. 85 V.1.4 Molecular Dynamic Simulation (MDS).................................................................. 86 V.2 Electronic transport property of ionic liquids ................................................................ 89 V.2.1 Current-voltage characteristic (I-V) ........................................................................ 89 V.2.2 Cyclic voltammetry analysis (CV).......................................................................... 90 V.2.3 Electrochemical impedance spectroscopy (EIS) ..................................................... 91 V.2.3.1 Mechanism of conductivity (charge transfer) ..................................................... 93 V.3 Conclusions .................................................................................................................... 93 V.4 References ...................................................................................................................... 95 Côte titre : Dph/0321 Elaboration of new molecular materials using bottom-up and self-assembly approaches with multiple optical, thermodynamic and thermal properties: experimental and theoretical approach [document électronique] / Rima Kiche, Auteur ; Louiza Ouksel, Directeur de thèse . - [S.l.] : Sétif:UFA1, 2025 . - 1 vol (99 f.) ; 29 cm. Langues : Anglais (eng) Catégories : Thèses & Mémoires:Physique Mots-clés : Physique Index. décimale : 530 - Physique Résumé : This study investigates two new ionic organic-inorganic hybrid materials—2,4-diamino-6- phenyl-1,3,5-triazinium perchlorate and 2,4,6-triamino-1,3,5-triazin-1,3-dium bisperchlorate monohydrate,—and ionic liquids (ILs). The hybrid materials exhibit good transparency in the visible range and UV absorbance, with thermal stabilities of 290 °C and 256 °C, respectively, stabilized by hydrogen bonding. The ILs demonstrate high thermal stability (>300 °C), a low glass transition temperature (-34 °C), anisotropic optical responses, and visible transparency, with overlapping UV absorption bands. Density Functional Theory (DFT) calculations reveal high hardness, stability, and low reactivity for the ILs, providing insights into molecular orbitals and electrostatic potentials. Modified carbon paste electrodes (CPEs) show high sensitivity, faster redox reactions, and efficient charge transfer, confirmed by electrochemical studies. These findings highlight the potential of hybrid materials and ILs for optoelectronic and electrocatalytic applications. Note de contenu : Sommaire I. Bibliography ........................................................................................................................ 4 I.1 Ionic materials .................................................................................................................. 4 I.1.1 Hybrid organic-inorganic materials .............................................................................. 4 I.1.1.1 Definition .............................................................................................................. 4 I.1.1.2 Classification ......................................................................................................... 5 I.1.1.3 Approaches of elaboration .................................................................................... 5 I.1.1.4 Common hybrids families ..................................................................................... 6 I.1.2 Ionic liquids .................................................................................................................. 8 I.1.2.1 Definition .............................................................................................................. 8 I.1.2.2 Elaboration ............................................................................................................ 8 I.1.2.3 Classes of ILs ........................................................................................................ 9 I.1.2.4 Key characteristics and techniques for understanding ILs .................................. 10 I.1.2.5 Comparable ILs to the used ones, their properties and some examples of applications ........................................................................................................................ 12 I.2 Aims of this work ........................................................................................................... 16 I.3 References ...................................................................................................................... 17 Chapter II II. Experimental and methods ................................................................................................. 22 II.1 Synthesis........................................................................................................................ 22 II.1.1.1 Ionic organic-inorganic hybrid materials ........................................................ 22 II.1.2 Ionic materials ......................................................................................................... 23 II.1.2.1 Ionic liquids ..................................................................................................... 23 II.1.3 Organic molecules .................................................................................................. 23 II.2 Analysis techniques ........................................................................................................ 24 II.2.1 Single crystal X-ray diffraction (SXRD) ................................................................ 24 II.2.2 UV–Visible and FT-IR spectroscopies ................................................................... 24 II.2.3 Thermo-gravimetric analysis .................................................................................. 24 II.2.4 Atomic force microscopy (AFM) ........................................................................... 25 II.3 Applications ................................................................................................................... 25 II.3.1 Corrosion inhibition ................................................................................................ 25 II.3.1.1 Weight loss measurements .............................................................................. 25 II.3.1.2 Electrochemical method .................................................................................. 27 II.3.2 Carbon paste electrodes elaboration ....................................................................... 28 II.3.2.1 Preparation of carbon paste electrodes (CPEs) ................................................ 28 II.4 Quantum calculation methods ........................................................................................ 29 II.4.1 Born-Oppenheimer approximation ......................................................................... 30 II.4.2 Hartree approximation ............................................................................................ 31 II.4.3 Hartree –Fock approximation ................................................................................. 31 II.4.4 Density functional theory (DFT) ............................................................................ 32 II.4.4.1 Hohenberg–Kohn theorems ............................................................................. 32 II.4.4.2 Kohn-Sham approach ...................................................................................... 33 II.4.4.3 Exchange-correlation functional ...................................................................... 33 II.5 Gaussian ......................................................................................................................... 34 II.5.1 Molecular Dynamic Simulation .............................................................................. 34 II.6 References ...................................................................................................................... 36 Chapter III III. Structural, spectroscopy and thermal properties of ionic organic-inorganic crystal materials…………………………………….……………………………………………………37 III.1 Introduction .................................................................................................................... 37 III.2 First material .................................................................................................................. 37 III.2.1 SXRD study ............................................................................................................ 37 III.2.1.1 3D supra-molecular network ........................................................................... 41 III.2.2 Spectroscopy studies ............................................................................................... 42 III.2.2.1 FT-IR spectroscopy ......................................................................................... 42 III.2.2.2 UV-Vis. spectroscopy ...................................................................................... 44 III.2.2.3 Thermo-gravimetric studies ............................................................................. 44 III.3 Second material .............................................................................................................. 45 III.3.1 SXRD study ............................................................................................................ 45 III.3.1.1 3D supra-molecular network ........................................................................... 49 III.3.2 Spectroscopy studies ............................................................................................... 51 III.3.2.1 FT-IR spectroscopy ......................................................................................... 51 III.3.2.2 UV-Visible spectroscopy ................................................................................. 52 III.3.3 Thermo-gravimetric studies .................................................................................... 53 III.4 Conclusions .................................................................................................................... 53 III.5 References ...................................................................................................................... 55 Chapter IV IV. Structural, spectroscopy, thermal and thermodynamic and NLO properties of three imidazolium based ionic liquids: theoretical and experimental approaches ................................. 57 IV.1 Introduction .................................................................................................................... 57 IV.2 Optimized geometries .................................................................................................... 57 IV.3 Vibrational analysis ........................................................................................................ 60 IV.4 Thermal analysis ............................................................................................................ 62 IV.5 Quantum Chemistry results (DFT) ................................................................................. 63 IV.5.1 Molecular orbitals (MOs) ....................................................................................... 63 IV.5.2 Mapping Electrostatic Potential (MEP), partial charges and dipolar moments ...... 65 IV.5.3 Reactivity and stability ........................................................................................... 67 IV.5.4 Thermal and thermodynamics properties................................................................ 68 IV.5.5 Non-linear optical properties (NLO) ...................................................................... 70 IV.5.6 Optical properties .................................................................................................... 72 IV.6 Conclusion ...................................................................................................................... 74 IV.7 References ...................................................................................................................... 76 Chapter V V. Corrosion inhibition and carbon paste electrodes elaboration applications ....................... 79 V.1 Corrosion inhibition ....................................................................................................... 79 V.1.1 Weight loss measurements ...................................................................................... 79 V.1.1.1 Organic molecules ............................................................................................... 79 V.1.1.2 Ionic material....................................................................................................... 80 V.1.2 Atomic Force Microscopy ...................................................................................... 81 V.1.2.1 Organic molecules ............................................................................................... 81 V.1.2.2 Ionic material....................................................................................................... 83 V.1.3 Electrochemical results ........................................................................................... 84 V.1.3.1 Polarization studies ............................................................................................. 84 V.1.3.2 Electrochemical impedance spectroscopy (EIS) ................................................. 85 V.1.4 Molecular Dynamic Simulation (MDS).................................................................. 86 V.2 Electronic transport property of ionic liquids ................................................................ 89 V.2.1 Current-voltage characteristic (I-V) ........................................................................ 89 V.2.2 Cyclic voltammetry analysis (CV).......................................................................... 90 V.2.3 Electrochemical impedance spectroscopy (EIS) ..................................................... 91 V.2.3.1 Mechanism of conductivity (charge transfer) ..................................................... 93 V.3 Conclusions .................................................................................................................... 93 V.4 References ...................................................................................................................... 95 Côte titre : Dph/0321

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Mini-Manuel de chimie générale / Louiza Ouksel

Public ISBD Titre : Mini-Manuel de chimie générale Type de document : texte imprimé Auteurs : Louiza Ouksel Editeur : Editions universitaires européennes Année de publication : 2021 Importance : 1 vol. (52 p.) Format : 24 cm ISBN/ISSN/EAN : 978-620-3-42434-8 Langues : Français (fre) Catégories : Chimie Mots-clés : Chimie Index. décimale : 540 - Chimie et sciences connexes Résumé : Le mini-manuel de chimie générale vous propose une nouvelle présentation, plus claire et plus moderne. Elle offre une meilleure visualisation des éléments importants et fait mieux ressortir les différentes rubriques, les exemples et les exercices. On peut considérer que cet ouvrage, a pour objectif de présenter quelques notions fondamentales en chimie générale, la radioactivité, la configuration électronique de l’atome et la classification périodique des éléments dans le tableau périodique. Côte titre : Fs/24641-24643 Mini-Manuel de chimie générale [texte imprimé] / Louiza Ouksel . - [S.l.] : Editions universitaires européennes, 2021 . - 1 vol. (52 p.) ; 24 cm. ISBN : 978-620-3-42434-8 Langues : Français (fre) Catégories : Chimie Mots-clés : Chimie Index. décimale : 540 - Chimie et sciences connexes Résumé : Le mini-manuel de chimie générale vous propose une nouvelle présentation, plus claire et plus moderne. Elle offre une meilleure visualisation des éléments importants et fait mieux ressortir les différentes rubriques, les exemples et les exercices. On peut considérer que cet ouvrage, a pour objectif de présenter quelques notions fondamentales en chimie générale, la radioactivité, la configuration électronique de l’atome et la classification périodique des éléments dans le tableau périodique. Côte titre : Fs/24641-24643

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Fs/24642	Fs/24641-24643	Livre	Bibliothèque des sciences	Français	Disponible Disponible
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