Browsing Division of Chemical Sciences by Title
Now showing items 75-94 of 885
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Computational Studies of Hydrophobic Force Law, Dynamics in Model Asymmetric Binary Mixtures, and Contribution to One and Two Dimensional Infrared Spectroscopy
Depending on the system and phenomena of interest, the thesis has been partitioned into three major parts. The first part is on the theoretical infrared spectroscopic studies and vibrational phase relaxation of supercritical ... -
Computational Studies on Interstellar Molecular Species : From Formation to Detection
(2018-03-01)Initiated with the purpose of assigning the Fraunhofer lines in the solar spectrum to atomic transitions in the 18th century, the collaboration between spectroscopists and astrophysicists has remained fruitful, successful ... -
Computational Studies On Macropolyhedral Boranes And Metallaboranes
(2011-01-11)The analysis of nature of bonding in non-classical structures is always an intriguing area of research. Typical examples of such systems are polyhedral boranes that exhibit fascinating cluster bonding where the traditional ... -
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 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 ... -
Controlled Nanoscale Growth of 2D Materials and Their Heterostructures
Unique ranges of properties of two dimensional (2D) materials foster new opportunities in many scientific and technological fields. Beyond pristine 2D materials, their heterostructures provide more possibilities in real ... -
Controlled Nucleation, Growth And Directed Assembly Of Nanocrystals With Engineered Interfaces For Applications
(2014-11-14)Controlling the morphology of nanocrystals provides provides a possible pathway to tune properties and hence has been explored in depth. However, to obtain a wider spectrum of properties or for multi-functionality. Other ... -
Controlling Conformation of Macromolecules by Immiscibility Driven Self-Segregation
(2018-05-09)Controlling conformation of macromolecules, both in solution and solid state, has remained an exciting challenge till date as it confronts the entropy driven random coil conformation. Folded forms of biomacromolecules, ... -
Controlling Conformation Of Macromolecules Using Non-Covalent Interaction And Micellization Behaviour Of Isomeric Phenyl Bearing Cationic Surfactants
(2013-06-24)This thesis contains investigations in two different areas, described under six chapters. Chapter 1 contains a broad introduction to the area of foldamers, while Chapters 2, 3, 4, and 5 deal with various novel classes of ... -
Controlling Stereochemistry at the Quaternary Center using Bifunctional (THIO)Urea Catalysis
(2018-06-05)The thesis entitled “Controlling Stereochemistry at the Quaternary Center Using Bifunctional (Thio)urea Catalysis” is divided into five chapters. Chapter 1: Catalytic Enantioselective Construction of Quaternary Stereocenters ...