Browsing Division of Chemical Sciences by Title
Now showing items 136-155 of 1498
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Computational Studies On Some Plausible Structures Of The Hydrides And Oxyhydrides Of [36-D6h] Fullerene
(Indian Institute of Science, 2006-11-23)Fullerenes, the highly symmetric molecular carbon clusters, have been in the limelight of scientific research since their discovery by Kroto and coworkers [1]. The focus of experimental and theoretical studies has centered ... -
A Computational Study of C-H Binding, C-H Activation and Fluxional Processes of d6 Half- Sandwich Complexes
(2017-11-24)Significant developments have been made in the field of C–H activation. However, various disadvantages, mainly low reactivity and selectivity, limit their usage in large-scale synthesis. It is crucial to understand the ... -
Computational Study of General Relationships in Chemistry: C−C, C−N, and B−B Coupling, B−B Catenation, and 2D Metal Borides
Elements in the periodic table are categorized into four major blocks, main group (MG) elements, transition metals (TM), lanthanides (Ln), and actinides (An), which differ dramatically. Recent studies revealed some interesting ... -
A Computational Study Of Nucleophilic Attacks In Organometallic Complexes
(2012-04-23)A wide variety of computational methods are available for exploring molecular structures and reactivity in chemistry. These range from molecular mechanics calculations allowing determination of the geometry of a molecule ... -
Computer simulation studies of ionic motion in nasicon-type superionic conductors
In summary, a new interionic potential function for Li? with the Zr?(PO?)? framework of the LiZr?(PO?)? system, consisting of three terms-Coulombic, repulsive, and charge-polarizability interaction-has been proposed. ... -
Computer simulation studies of orientational relaxation in strongly correlated dipolar systems
In the preceding three chapters of this thesis, computer simulation and theoretical studies of orientational relaxation in dipolar liquids and solids have been presented. The primary objective has been to understand the ... -
Computer Simulation Studies Of Phase Transition In Soft-Condensed Matter : Isotropic-Nematic, Gas-Liquid, And Polymer Collapse
(2011-03-16)The present thesis reports computer simulation studies of several phase transition related phenomena in a range of soft-condensed matter systems. A coherent unifying theme of the thesis is the understanding of dynamics of ... -
Conformational Reorganization Of Hyperbranched And Linear Polymers And Functionalized Porous Polymer Films
(2014-04-22)The main focus of the research work presented in the thesis is the understanding of structural and conformational reorganizations in hyperbranched and linear polymers. The thesis includes three different investigations: ... -
Constructing transition metal-based heterostructure nanomaterials for electrocatalysis
Storing renewable energy into chemical bonds like hydrogen as a carbon-neutral energy carrier to deliver the energy demands is gaining attention. However, the popular hydrogen production route by water electrolysis involves ... -
Construction of C-C bonds by C-H Activation: Rh(III)-Catalyzed reactions of Arenes and Heteroarenes with Maleimides and Allylic Alcohols
The thesis presents a few Rh-catalyzed C-H activations for the construction of C-C bonds. The difficulty of substitution or the arylation at the maleimide's double bond under C-H activation conditions prompted a detailed ... -
Construction of C-C Bonds by Photocatalysis via Radical Addition Cascade Cyclization (RACC): Synthesis of Heteroatom-Containing Small Molecules
The thesis presents photocatalytic methods for synthesizing small organic molecules at room temperature. The thesis is divided into four sections. Section A presents the general introduction to the thesis. Section B is ... -
Construction of Carbon-Heteroatom and Heteroatom-Heteroatom bonds using Iodine and Zinc catalysts
The thesis entitled “Construction of Carbon-Heteroatom and Heteroatom-Heteroatom bonds using Iodine and Zinc catalysts” has been divided into five chapters. Chapter 1 describes a general introduction to iodine, hyper-valent ... -
Construction of Complex Polycyclic Systems using Gold Catalyzed Intramolecular Diyne/Enyne/ Hydroalkoxylation Reactions
(2018-07-18)First section of chapter 1 deals with gold catalyzed synthesis of ring fused furo[3,2,b]pyrans and furo[3,2,b]furans. Furo[3,2,b]pyrans and furo[3,2,b]furans are ubiquitous structural segments found in a number of natural ... -
Contributions to the chemistry of disulfur monoxide
Disulfur monoxide is an unstable gaseous species. Even at comparatively lower temperatures, it undergoes decomposition into sulfur dioxide and elemental sulfur. When dissolved in chilled carbon tetrachloride, the solution ... -
Contributions to the chemistry of metal sulphide metal sulphate systems
The results show that sulphur trioxide acts as an oxidising agent in these reactions. It oxidises the sulphide to sulphate. During this process it is reduced to sulphur dioxide, and at higher temperatures (360–500?°C) even ... -
Contributions to the chemistry of phosphorus fluorine compounds and a few complex fluorides
The thesis incorporates the results of the investigations on (1) Oxidative reactions of sulphur trioxide, iodine monochloride and nitryl chloride with phosphorus trifluoride and thiophosphoryl fluoride, (2) Reactions of ... -
Contributions to the chemistry of sulphur flourine compounds
The present status of knowledge about the chemistry of sulphur oxyhalides and sulphur–nitrogen–fluorine compounds has been reviewed in the introductory chapter. With this background, the present investigations have been ... -
Contributions to the chemistry of thiophosphoryl fluoride
The present status of knowledge about the chemistry of thiophosphoryl fluoride has been reviewed in the introductory chapter. Taking this background into consideration, a line of investigation has been undertaken which is ...