Recursos de colección

ETD at Indian Institute of Science (3.241 recursos)

Repository of Theses and Dissertations of Indian Institute of Science, Bangalore, India. The repository has been developed to capture, disseminate and preserve research theses of Indian Institute of Science.

Solid State and Structural Chemistry Unit (sscu)

Mostrando recursos 1 - 20 de 74

  1. Dynamics of Water under Confinement and Studies of Structural Transformation in Complex Systems

    Biswas, Rajib
    The thesis involves computer simulation and theoretical studies of dynamics of water under confinement and structural transformation in different complex systems. Based on the systems and phenomena of interest, the work has been classified in to three major parts: I. Dynamics of water under confinement II. Dynamics of water in presence of amphiphilic solutes III. Structural transformation in complex systems The three parts have further been divided into nine chapters. Brief chapter wise outline of the thesis is discussed below. Part I deals with the dynamics of water in confined systems. In Chapter I.1, we provide a brief introduction of water dynamics...

  2. Rational Design of Diketopyrrolopyrrole-Based Conjugated Polymers for Ambipolar Charge Transport

    Kanimozhi, K Catherine
    The present thesis is focused on the rational design of Diketopyrrolopyrrole based π- conjugated polymers for organic electronics. The thesis is organized into six different chapters and a brief description of the individual chapters is provided below. Chapter 1 briefly describes the physics governing the electronic processes occurring in organic photovoltaics (OPVs) and organic field-effect transistors (OFETs) followed by design rules for the synthesis of conjugated polymers for organic electronics. Diketopyrrolopyrrole (DPP) based π-conjugated materials and their development in OPVs and OFETs have been highlighted. Chapter 2 discusses the synthesis and characterization of a series of small molecules of DPP derivatives...

  3. Phase Behaviour in Crystalline Solids : Exploring the Structure Guiding Factors Via Polymorphism, Phase Transitions and Charge Density Studies

    Thomas, Sajesh P
    The thesis entitled "Phase Behaviour in Crystalline Solids: Exploring the Structure Guiding Factors via Polymorphism, Phase Transitions and Charge Density Studies" consists of five chapters divided into two parts. A basic introductory section describes the topics relevant to the work and the methods and techniques utilized. Part A contains two chapters that discuss the structural aspects related to polymorphism, solvatomorphism, conformational preferences and phase transitions exhibited by active pharmaceutical ingredients (APIs). It also discusses the structure-property correlations in API crystal forms and the possible utility of second harmonic generation (SHG) for their bulk characterization. Part B has three chapters that...

  4. Study of Enantiomeric Discrimination and Enzyme Kinetics using NMR Spectroscopy

    Reddy, U Venkateswara
    Obtaining enantio pure drug molecules is a long standing challenge in asymmetric synthesis implying that the identification of enantiomers and the determination of enantiomeric purity from a racemic mixture are of profound importance. In achieving this target NMR spectroscopy has proven to be an excellent analytical tool. It is well known that normal achiral NMR solvents do not distinguish the spectra of enantiomers. On the other hand, the conversion of substrates to diastereomers using one of the enantiopure chiral auxiliaries, such as, chiral solvating agent, chiral derivatizing agent and chiral lanthanide shift reagent, circumvents this problem. The imposition of diasteomeric...

  5. Organic Fluorine in Crystal Engineering : Consequences on Molecular and Supramolecular Organization

    Dikundwar, Amol G
    The thesis entitled “Organic fluorine in crystal engineering: Consequences on molecular and supramolecular organization” consists of six chapters. The main theme of the thesis is to address the role of substituted fluorine atoms in altering the geometrical and electronic features in organic molecules and its subsequent consequences on crystal packing. The thesis is divided into three parts. Part I deals with compounds that are liquids under ambient conditions, crystal structures of which have been determined by the technique of in situ cryocrystallography. Part II demonstrates the utilization of in situ cryocrystallography to study kinetically trapped metastable crystalline phases that provide...

  6. Synthesis, Structure and Catalytic Properties of Pd2+, Pt2+ and Pt4+ Ion Substituted TiO2

    Mukri, Bhaskar Devu
    After introducing fundamentals of catalysis with noble metal surfaces especially Pt metal for CO oxidation and subsequent developments on nano-crystalline Pt metals supported on oxide supports, an idea of Pt ion in reducible oxide supports acting as adsorption sites is proposed in chapter 1. Idea of red-ox cycling of an ion in an oxide matrix is presented taking Cu ion in YBa2Cu3O7 as an example. Noble metal ions in reducible oxides such as CeO2 or TiO2 acting as adsorption sites and hence a red-ox catalyst was arrived at from chemical considerations. Among several reducible oxide supports, TiO2 was chosen from...

  7. Design, Synthesis and Characterization of Novel Nanomaterials

    Thirupathi, Ravula
    The present thesis entitled “Design, Synthesis and Characterization of Novel Nanomaterials” is divided into five chapters, staring with a general introduction. The remaining chapters focus on four different areas/projects that I have worked on. Chapter 1: Introduction to nanomaterials This chapter reviews the basic concepts of nanomaterials and their fabrication methods. Nanomaterials are defined as materials whose dimensions (at least one) are below 100 nm. One of the most exciting aspects of nanomaterials is that their properties may differ significantly from those of the corresponding bulk materials. Nanomaterials fabrication methods can be broadly classified according to whether the assembly follows...

  8. Studies on Frustrated Spin Chains and Quasi-One-Dimensional Conjugated Carbon Systems

    Goli, V M L Durga Prasad
    In this thesis, we investigate the entanglement and magnetic properties of frustrated spin systems and correlated electronic properties of conjugated carbon systems. In chapter 1, we present different approaches to solve the time-independent, nonrelativistic Schr¨odinger equation for a many-body system. We start with the full non-relativistic Hamiltonian of a multi nuclear system to describe the Born - Oppenheimer approximation which allows the study of electronic Hamiltonian which treats nuclear positions parametrically. We then also describe ab initio techniques such as the Hartree-Fock Method and density functional theories. We then introduce model Hamiltonians for strongly correlated systems such as the Hubbard, Pariser-Parr-Pople and Heisenberg models, and show...

  9. Hydrophobicity and Composition-Dependent Anomalies in Aqueous Binary Mixtures, along with some Contribution to Diffusion on Rugged Energy Landscape

    Banerjee, Saikat
    I started writing this thesis not only to obtain a doctoral degree, but also to compile in a particular way all the work that I have done during this time. The articles published during these years can only give a short overview of my research task. I decided to give my own perspective of the things I have learned and the results I have obtained. Some sections are directly the published articles, but some other are not and contain a significant amount of unpublished data. Even in some cases the published plots have been modified / altered to provide more...

  10. A Few Case Studies of Polymer Conductors for Lithium-based Batteries

    Sen, Sudeshna
    The present thesis demonstrates and discusses polymeric ion and mixed ion-electron conductors for rechargeable batteries based on lithium viz. lithium-ion and lithium-sulphur batteries. The proposed polymer ion conductors in the thesis are discussed primarily as potential alternatives to conventional liquid and solid-crystalline electrolytes in lithium-ion batteries. These discussions are part of Chapters 2-4. On the other hand, the polymer based mixed ion-electron conductor is demonstrated as a novel electrode for lithium-Sulphur battery in Chapter 5. Possibility of application of polymer ion conductors is discussed in the context of Li-S battery in Chapter 6. A distinct correlation between the physical properties...

  11. Exploration of 1,9-Pyrazoloanthrones as a Copious Reserve for Multifarious Chemical and Biological Applications

    Prasad, Karothu Durga
    Pyrazoloanthrone and its analogues form the central core of the thesis and the work is focused on the evaluation of chemical and biological applications of pyrazoloanthrones. Selective and sensitive detection of biologically, environmentally and industrially important molecular species such as fluoride, cyanide and picric acid by using pyrazoloanthrones as sensors form the first part while the second part deals with selective and specific kinase inhibition by pyrazoloanthrones to moderate inflammation associated disorders like septic shock. All the investigations are based on extensive crystallographic studies of the participating molecules. Chapter 1 provides a brief review on the history and biological importance...

  12. Exploration of 1,9-Pyrazoloanthrones as a Copious Reserve for Multifarious Chemical and Biological Applications

    Prasad, Karothu Durga
    Pyrazoloanthrone and its analogues form the central core of the thesis and the work is focused on the evaluation of chemical and biological applications of pyrazoloanthrones. Selective and sensitive detection of biologically, environmentally and industrially important molecular species such as fluoride, cyanide and picric acid by using pyrazoloanthrones as sensors form the first part while the second part deals with selective and specific kinase inhibition by pyrazoloanthrones to moderate inflammation associated disorders like septic shock. All the investigations are based on extensive crystallographic studies of the participating molecules. Chapter 1 provides a brief review on the history and biological importance...

  13. Syntheses, Structures and Characterization of New Coordination Polymer Compounds

    Sushrutha, S R
    The present thesis provides a systematic investigation of coordination polymers of 3d, rare-earth (4f) and main group element (Bi) using both rigid aromatic, flexible aliphatic linkers. Luminescent sensing behavior towards nitro aromatics, metal ions and ferroelectric behavior have been investigated using some of the prepared compounds. The possible usefulness of lone pair on the structure has been investigated using bismuth based coordination polymers. The thermal and optical behavior of lanthanide coordination polymers (Ce, Pr and Nd) have also been studied. Chapter 1 An Overview of Coordination Polymer (CP) Compounds This chapter presents a brief introduction to coordination polymer (CP) compounds. Starting from...

  14. Syntheses, Structures and Characterization of New Coordination Polymer Compounds

    Sushrutha, S R
    The present thesis provides a systematic investigation of coordination polymers of 3d, rare-earth (4f) and main group element (Bi) using both rigid aromatic, flexible aliphatic linkers. Luminescent sensing behavior towards nitro aromatics, metal ions and ferroelectric behavior have been investigated using some of the prepared compounds. The possible usefulness of lone pair on the structure has been investigated using bismuth based coordination polymers. The thermal and optical behavior of lanthanide coordination polymers (Ce, Pr and Nd) have also been studied. Chapter 1 An Overview of Coordination Polymer (CP) Compounds This chapter presents a brief introduction to coordination polymer (CP) compounds. Starting from...

  15. Thermoelectrics and Oxygen Sensing Studies of Selected Perovskite Oxides

    Behera, Sukanti
    Perovskite oxides show wide range of applications in the area of magnetism, ferroelectricity, piezoelectricity, thermoelectricity, gas sensing, catalyst development, solid oxide fuel cell, etc. This is due to flexibility in the structure and compositions that can be tuned by specific element doping. In the perovskite oxide (ABO3), large cation (A) is 12 -coordinated and smaller B-cation is 6 coordinated with oxide ions. Oxide materials are considered as better candidates for thermoelectric applications (interconversion of thermal into electrical energy) due to its non-toxicity and thermal stability at elevated temperature. These are insulating in nature and the conductivity can be increased by...

  16. Thermoelectrics and Oxygen Sensing Studies of Selected Perovskite Oxides

    Behera, Sukanti
    Perovskite oxides show wide range of applications in the area of magnetism, ferroelectricity, piezoelectricity, thermoelectricity, gas sensing, catalyst development, solid oxide fuel cell, etc. This is due to flexibility in the structure and compositions that can be tuned by specific element doping. In the perovskite oxide (ABO3), large cation (A) is 12 -coordinated and smaller B-cation is 6 coordinated with oxide ions. Oxide materials are considered as better candidates for thermoelectric applications (interconversion of thermal into electrical energy) due to its non-toxicity and thermal stability at elevated temperature. These are insulating in nature and the conductivity can be increased by...

  17. Electronic and Magnetic Structures of Some Selected Strongly Correlated Systems

    Pal, Banabir
    Transition metal oxides and chalcogenides are an ideal platform for demonstrating and investigating many interesting electronic phases of matter. These phases emerge as a result of collective many body interactions among the electrons. The omnipresent electron, depending on its interaction with other electrons and with the underlying lattice, can generate diverse phases of matter with exotic physical properties. The ultimate objective of Materials Science is to provide a complete microscopic understanding of these myriad electronic phases of matter. A proper understanding of the collective quant-tum behaviour of electrons in different system can also help in designing and tuning new electronic...

  18. Investigation of Transition Metal Oxides towards Development of Functional Materials for Visible Light Absorption/Emission and Reversible Redox Lithium Deinsertion/Insertion

    Tamilarasan, S
    Materials chemistry basically deals with rational design and synthesis of new solids exhibiting various functional properties. A sound knowledge of crystal structures and chemical bonding is needed to understand the properties of materials. Space group, cell parameters and atomic positions provide a basic crystallographic description of the structure. Crystal structure could be described in a detailed way in terms of close packing of anions and occupancy of cations in different coordination sites. The coordination polyhedra and their interconnectivity bring out the interrelationships between different structures and the properties exhibited. Transition metals (TMs) are d-block elements which occupy groups 3-12 in...

  19. Investigation of Transition Metal Oxides towards Development of Functional Materials for Visible Light Absorption/Emission and Reversible Redox Lithium Deinsertion/Insertion

    Tamilarasan, S
    Materials chemistry basically deals with rational design and synthesis of new solids exhibiting various functional properties. A sound knowledge of crystal structures and chemical bonding is needed to understand the properties of materials. Space group, cell parameters and atomic positions provide a basic crystallographic description of the structure. Crystal structure could be described in a detailed way in terms of close packing of anions and occupancy of cations in different coordination sites. The coordination polyhedra and their interconnectivity bring out the interrelationships between different structures and the properties exhibited. Transition metals (TMs) are d-block elements which occupy groups 3-12 in...

  20. Exploring Diverse Facets of Small Molecules by NMR Spectroscopy

    Chaudhari, Sachin Rama
    The thesis entitled “Exploring Diverse Facets of Small Molecules by NMR Spectroscopy” consists of six chapters. The main theme of the thesis is to exploit one and two dimensional NMR methodologies for understanding the diverse facets of small organic molecules, such as, weak intra- and inter- molecular interactions, chiral discrimination, quantification of enantiomeric excess and assignment of absolute configuration. Several new pulse sequences have also been designed to solve specific chemical problems, in addition to extensive utility of existing one and two dimensional NMR experiments. The results obtained on different problems, are discussed under six chapters in the thesis. The...

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