Browsing Division of Chemical Sciences by thesis submitted date"2018"
Now showing items 1-20 of 40
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Alluaudite Class of High-Voltage Cathodes for Sodium-Ion Battery Applications: A Synthesis, Structure, Property Correlation Study
The work presented in this thesis demonstrates alluaudites as a niche class of compounds forming the rich treasure house of sodium insertion hosts. The potential of this open frame-worked alluaudites is immense and ... -
Aqueous and Non- aqueous dispersions of MoS2 Nanosheets
The focus of this thesis is an attempt to provide a molecular perspective of the interactions of solvent and ligand molecules with sonication assisted exfoliated MoS2 nanosheets in aqueous and non-aqueous dispersions. In ... -
Blue and Red Shifting H-Bonding in X−H···Y(X=C, O: Y = O, N, S) Complexes: A Gas Phase FTIR and ab initio Study
Regular H-bonding is essential for sustenance of many chemical and biochemical processes and has been investigated thoroughly since its discovery in the 1920’s. However, experimental finding of blue shifting of X-H stretching ... -
Carbon-Carbon and Carbon Heteroatom Bond Forming Reactions: From Organocatalysts to Quantum Dots
Butenolides containing stereogenic centers on the ring, are commonly encountered structural motifs, found in many natural products. Consequently, there has been considerable interest in efficient and stereoselective ... -
Catalytic Asymmetric Direct and Vinylogous Aldol, Michael and Alkylation Reactions
Pyrazoles and pyrazolones are a highly explored and privileged class of aza-heterocycles with a wide range of applications, thereby rendering a recurring interest in their synthesis and functionalization. Majority of the ... -
Chemistry of carbonized metallic nanomaterials
Magnetic nanomaterials have received significant attention because of their remarkable properties enabling applications in various fields such as catalysis, as contrast agents for magnetic resonance imaging, in sensing ... -
Co-solvent Induced Protein Collapse and Folding
An unfolded protein under favorable conditions navigates its complex energy landscape on a time scale of milliseconds to seconds and folds into a specific three dimensional structure. The mechanism of protein folding is ... -
Cocrystallization Studies Extending from Small Molecules to Proteins: a) Cocrystals, Salts and Eutectics, b) Chemical, Structural and Biological Evaluation of Anthrapyrazolones as Inhibitors of JNK proteins
In summary, we have designed and synthesized three halogenated derivatives of 1,9- pyrazoloanthrone. The involvement of halogen bonding provides highly directional interactions in the binding pocket and hence demonstrates ... -
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 ... -
Design and Application of Self-Assembled Coordination Cages for Catalysis and as Drug Carrier
In summary the present thesis accounts for the design and synthesis of various coordination cages formed through the self-assembly reaction of the newly designed pyridine and pyrimidine based ligands with various 90° ... -
Design and Synthesis of Cyclic Diselenides and Selenenyl Sulfides for Biomimetic Applications
Hydrogen peroxide (H2O2) plays important roles in cell signaling and redox reactions. However, elevated levels of H2O2 and organic peroxides induce oxidative stress, resulting in damage to biomolecules such as DNA, ... -
Design of Novel Protocols for Chiral Analysis and Exploring Hydrogen Bond Directed Conformations
The research work reported in this thesis is focused on the chiral analysis and exploring hydrogen bonding. In chiral analysis, the study is aimed at the introduction of new versatile chiral solvating agents (CSA) and also ... -
Electrical and Opto-Electronic Devices Based on SnSe2 Thin Films
SnSe2 is a semiconductor with unique and interesting properties such as band gap with layer thickness dependence. Theoretically, it has been predicted that the band gap can be varied between 1.2 and 2.04 eV. This range of ... -
Exploration of exfoliation, functionalization and properties of MXenes via first-principles and machine learning
The monolayers of early transition metal carbides and carbonitrides named MXenes are exfoliated from the corresponding bulk MAX phases (Mn+1AXn, M = early transition metal, A = group IIIA or IVA element and X = carbon ... -
Fabrication, micro-computed tomography based quantitative 3D microstructure evaluation of 3D printed bioceramic scaffolds and FE modelling of biomedical implant prototypes
In summary, this thesis provides the following outcomes: a) Formulation of novel powder-binder combination for 3D powder printing of resorbable bone-tissue scaffold. b) The effect of post-processing approach on the macro ... -
From collective relaxation phenomena to phase separation in binary mixtures and some contributions to the hydration dynamics in the vicinity of biologically active molecules
The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand the collective excitations, relaxation processes ... -
High-Resolution Charge Density Studies on Electronic Nature of Weak Interactions and Correlation of Molecular Conformation with Packing in Solid State
The thesis entitled “High-Resolution Charge Density Studies on Electronic Nature of Weak Interactions and Correlation of Molecular Conformation with Packing in Solid State” consist of five chapters. Chapter 1 is a brief ... -
Insights into Nucleation, Growth and Shape Control for Designing Anisotropic Nanostructures and Heterostructures
The properties of nanomaterials significantly depend on the size and shape of the nanocrystals. Thus the size and shape control becomes an important and interesting aspect of nanocrystal synthesis. Wet chemical method of ... -
Mechanistic Studies of Transfer Hydrogenation Catalyzed by Ru(ll)-Half-Sandwich and Group 6 NHC complexes
The thesis explores the mechanistic aspects of transfer hydrogenation of ketones and hydrosilylation of imines; two commonly used organic transformations catalyzed by ruthenium half-sandwich complexes of 2-oxazolidinethiones, ... -
Metal Sulphide Based Semiconductors for Solar Photon Energy Harvesting
Sun light is a relatively infinite source of energy available on the earth compared to all other renewable and non-renewable energy sources put together. Harvesting solar photons in an effective and efficient manner can ...