Browsing Division of Chemical Sciences by Title
Now showing items 128-147 of 1498
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Complex plane and DC polarographic studies of lead (11) ethanolamine (mono-D1 and TR1-) systems
A detailed investigation on the polarographic (d.c. and complex plane) behavior of lead ion in sodium perchlorate, potassium nitrate, potassium chloride, ethanolammonium (mono-, di-, and tri-) perchlorates and the respective ... -
Computational Modeling of two Dimensional Heterostructures for Optoelectronic and Catalytic Applications
Two-dimensional van der Waals (2D-vdW) materials have attracted significant attention for their unique and excellent properties. The properties of the 2D-vdW materials can be precisely engineered using various techniques ... -
Computational Studies of Heavier Main Group Elements: Control of Lewis Acidity of Bi and Sb by Charge and Ligand Design, and Structural Variations of [Fe(CO)4]2E2 and E2CH2 Isomers (E = C–Pb)
Traditional main group compounds demonstrate Lewis acidity due to the presence of vacant p- orbitals. Hydrides of lighter main group elements, such as NH3, function as Lewis bases. However, introducing highly electronegative ... -
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 of the effect of confinement in Zeolitic cavities on the diffusion of monatomic Sorbates and the melting characteristics of Argon Clusters
The present chapter has attempted to study the temperature dependence of the levitation effect. It has been shown that this effect is most pronounced at lower temperatures and decreases in intensity at higher temperatures. ... -
Computational Studies of the Electronic Structures and Ring Contraction Reactions of Pn (n=4-6) Ring in Double and Triple Decker Complexes, and an Orbital Engineering Approach to Stabilise Borozene (B6H6)
The well established chemistry of ferrocene1-3 and different sandwich scaffolds4,5 with organic rings prompted us to explore the electronic structures and reactivity of sandwich complexes involving inorganic rings, i.e., ... -
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 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 ...