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PhD

Admissions to Ph. D. Program

Admissions to Ph. D. program in Chemistry is through entrance examination followed by interviews (should you qualify), which are conducted twice a year. To be eligible to attend the entrance examination, students must meet certain eligibility requirements. The details of eligibility criteria and access to online application form for admission to Ph. D. program in Chemistry is available at http://iitrpr.ac.in/phd.

Students are advised to visit "Research", "Publications", "Facilities", and individual "Faculty" pages to acquaint themselves  of research activities of the department. The coordinator for PhD program in Chemistry is Dr. Nagaraja Mallaiah.


Courses

All Ph. D. students of chemistry department are required to successfully complete course work, as a requirement for their Ph. D. degree. All students, depending on their previous degree, are required to successfully complete a maximum of five courses (equivalent to 15 credits) or minimum of four courses (equivalent to 12 credits) to meet the course requirement of their Ph. D. degree. At the end of course work, students must clear a comprehensive examination (written and oral), which includes component from course work done and his research area.

All students are required to do CYL701: Molecular Spectroscopy. In addition, they must do at least a course from following: (i) CYL601: Concepts of Physical Chemistry; (ii) CYL602: Concepts of Organic Chemistry; (iii) CYL603: Concepts of Inorganic Chemistry; and (iv) CYL614: Principles of Biochemistry. For remaining credits, any course from the list given below can be selected. Students may even register for graduate courses (particularly interdisciplinary courses) offered by other centers/departments/schools at the institute. It must be noted that prior approval from concerned DSC is required to register for graduate courses

CYL601: Concepts in Physical Chemistry, 3 (3-0-0)

Prerequisites: None

Theory of reaction rates, Kinetics of complex reactions, Reaction kinetics in solution and surfaces, Different types of reactor system, and selection of reactor based on reactions. Thermodynamics and its usefulness, Laws of thermodynamics, Maxwell relation, Gibbs-Helmholtz equation, Van’t Hoff isotherm, Clapeyron-Clausius equation, Chemical Potential, Thermodynamics of Mixing, Fugacity. Electrolytic conductance and transference, EMF of reversible cells, concentration cells, liquid junction potential, potentiometric titrations, overvoltage, and polarography. Ideal and Real solutions,  Raoult’s law, Colligative properties of Solution, Nernst Distribution Law, Ionic Equilibrium, Concept of pH and Solubility product. Failures of classical mechanics and introduction to quantum principles, Schrödinger equations for hydrogen atom, approximate methods. Concepts involved in solid state chemistry, Crystalline and non-crystalline materials, Metallic crystal structures of cubic and hexagonal types, Polymorphism and allotropy, Ceramic crystal structures of AX, AX2, ABX2 and AB2X4 types, Silicate ceramics, Defect in crystal structures.

CYL602: Concepts of Organic Chemistry, 3 (3-0-0)

Prerequisites: None

C-C bond formation: Alkylation of enolates, enamines and hydrazones, organometallic reagents; Grignard, organo lithium, cuprates, Umpolung, heteroatom stabilized anions, rearrangements; sigmatropic, ene reaction.

C=C bond formation: Aldol Condensation, Wittig Reaction, Peterson Olefination, Julia-Lythgoe Olefination, Carbonyl Coupling Reactions (McMurry Reaction), Tebbe Reagent, Shapiro and Related Reaction, Elimination and Dehydration, From Diols and Epoxides, From Other Alkenes-Transition Metal Catalyzed Cross-Coupling and Olefin Metathesis.

Oxidations: Metal Based Reagents; Chromium Reagents, Manganese Rgts., Silver, Ruthenium, other metals, Non-Metal Based Reagents; Activated DMSO, Peroxides and Peracids, Oxygen/ ozone, others.

Reductions: Hydrogenation, Boron Reagents, Aluminium Reagents, Tin Hydrides, Silanes, Dissolving Metal Reductions.

Functional Group Interconversions: sulfonates, halides, nitriles, azides, amines, esters and lactones, amides and lactams.

Protecting Groups: Hydroxyl groups, Ketones and aldehydes, Amines, Carboxylic Acids

CYL603: Concepts of Inorganic Chemistry, 3 (3-0-0)

Prerequisites: None

Use of electrochemistry in inorganic chemistry; some useful aspects of main group chemistry; Coordination Chemistry:- Bonding, Spectra, Magnetism, Structure and Reaction Mechanism, Supramolecular Chemistry, Molecular Magnetism; Organometallic Chemistry, Introduction to catalysis, Inorganic Chemistry of Biological systems

CYL604: Electronic Structure Calculations, 3 (3-0-0)

Prerequisites: None

Review of the basics of quantum chemistry. The Born-Oppenheimer approximation. Semi-empirical and Ab initio methods. Molecular dynamics. Variational methods. Hartree-Fock approximations. Self-consistent field method. Restricted and unrestricted Hartree-Fock. Gaussian- and Slater basis functions. Hartree-Fock-Roothaan method. Correlations: Many-body perturbation theory, Configuration interaction and Coupled-Cluster methods. Density-functional theory: Local density approximation (LDA). Beyond LDA. Hybrid methods. The Mulliken charges, Orbital population. Vibration analysis. Plane wave formalism. Potential energy surfaces and Quantum dynamics.  Review of commercial and non-commercial codes for ab initio electronic structure calculations.

CYL605: Quantum Molecular Reaction Dynamics, 3 (3-0-0)

Prerequisites: None

Macroscopic and microscopic processes - Cross section and impact parameter, Relationship between rate constants and cross sections, Attractive interaction potentials in bimolecular reactions, Determination of cross sections.

Potential energy surfaces - Two dimensional representations, Features on potential energy surfaces, Experimental probing of potential energy surfaces and reaction mechanisms, Molecular dynamics calculations.

Transition state theory - Partition functions and chemical equilibrium, Transition state theory (TST), Application of TST to unimolecular decomposition, RRKM theory

CYL611: Advances in Catalysis, 3 (3-0-0)

Prerequisites: Permission from instructor


Heterogeneous catalysis: enthalpy and entropy of adsorption, adsorption isotherms, Kinetics of surface reactions; applications of catalysts in petrochemical industry, reforming and refining, value added chemicals, environmental protection, autoexhaust catalysts, fuel Cell, biodiesel production etc.; Poisoning, promotion, deactivation and regeneration of heterogeneous catalysts. Phase transfer catalysis: synthesis, properties and its application in catalysis and materials synthesis. Ionic Liquid: synthesis, properties, and its applications as solvent and catalyst. Principles of Green chemistry. Homogenous catalysts: some selected category of homogenous catalysts and mechanistic investigations using in-situ spectroscopic techniques. Analytical techniques to monitor the progress of catalytic reactions.


CYL612: Molecular Recognition, 3 (3-0-0)

Prerequisites: Permission from instructor

Supramolecular Chemistry, EDTA – a classical supramolecular host (crown ethers, lariat ethers, podands, cryptands, spherands, calix[n]arenes), nature of non-covalent interactions, co-operativity, chelate effect, pre-organization, receptor design, synthetic strategies for receptor development, cation and anion recognitions and receptors for ion-pair recognition, Membrane Transport, Solvent extraction, Factors effecting the solvent extraction and membrane transport.

CYL613: The Chemistry of Metal Carbon Bond, 3 (3-0-0)

Prerequisites: None


Bonding models in compounds with M-C and M-M bonds, Applications of these compounds in catalysis and organic synthesis, organometallic polymers.

Organometallic chemistry of transition metals – Introduction-donor/acceptor ligands, Organometallic catalysis –Oxidative Addition and reductive elimination, Hydrogenation, Cross coupling reaction, C-H activation, Olefin Metathesis – olefin isomerization

CYL614: Principles of Biochemistry, 3 (3-0-0)

Prerequisites: Basic understanding of organic reactions, and structure and function of carbohydrates, lipids, proteins, nucleic acids, and enzymes

Cellular, chemical, physical, and genetic foundations of life; Role of water and buffers in biological systems; Carbohydrates and glycoconjugates on cell surfaces; Lipids, biological membrane and transport, and biosignaling; Nucleic acids and recombinant DNA; Protein structure and function, and enzymes; Carbohydrate metabolism, electron transport, oxidative phosphorylation, photophosphorylation, lipid, amino acid, and nucleotide metabolism; Hormonal regulation and integration of metabolic pathways and metabolic disorders; Genes and chromosomes, DNA metabolism (replication, repair, and recombination), RNA metabolism (transcription), protein metabolism (translation), and regulation of gene expression (discuss one or two examples only)

CYL701: Molecular Spectroscopy, 3 (3-0-0)

Prerequisites: None


Infrared Spectroscopy:  Vibrational spectra and rotational spectra-selection rule and energy calculation, Instrumentation, Examining IR spectra, Characteristic functional group IR analysis, In-situ IR spectroscopy for the identification of reaction intermediates etc.

UV-Vis: Instrumentation, Electronic transitions, Woodward-Fisher-Scott rules, application to various organic functional groups, differentiation of position isomers, stereo-chemical factors effecting electronic spectra.

Fluorescence spectroscopy: Instrumentation, Excitation and relaxation processes, Mechanism of PET, ICT, FRET; stacking, Keto-enol tautomeriam, applications.

NMR: Instrumentation, Chemical and magnetic non-equivalence – chemical shift (factors effecting) – coupling constant – spin splitting – spin decoupling or rapidly exchangeable protons – relaxation process – NOE, 2D NMR.

X-Ray Diffraction: X-rays, Diffraction, Types of solid and order, Brief-introduction of crystal structure, Diffraction from crystalline materials-Braggs law, Practical aspect of X-ray diffraction, Crystal structure determination of cubic and hexagonal structure, Determination of Crystallite size etc.

Mass Spectroscopy: Ionization methods, Mass Analyzer, Fragmentation and Interpretation, Hyphenated MS Techniques.

CYL702: Chemistry of Novel Heterogeneous Catalytic Materials, 3 (3-0-0)

Prerequisites: None


Conventional synthesis methodology: precipitation and co-precipitation, sol-gel process, soft template method, hard template method etc. Concept of synthesis of zeolite, ordered mesoporous materials, pillared clays, nanoporous carbon materials and metal oxides. Synthetic methodology for supported catalysts: deposition-precipitation, ion-exchange and impregnation, grafting and anchoring of transition metal complexes to inorganic oxides, immobilization in porous matrix. Spectroscopic techniques for the physico-chemical characterizations of materials. Selected catalytic and sensing applications of these novel materials.

CYL703: Strategies in Supramolecular Chemistry, 3 (3-0-0)

Prerequisites: Permission from instructor

Molecular Devices, Molecule- Based Electronics, Molecular Analogues of Mechanical Machines, Crystal Engineering, Biological Inspiration for Supramolecular Chemistry, Semiochemistry in the Natural World, Biochemical Self-Assembly, Solid-State Inclusion Compounds, Network Solids, Self-Assembly, Zeolites, Metal-Organic Frameworks, Molecular Knots and Nanochemistry.

CYL704: Chemical Synthetic Strategy of Organic Reactions, 3 (3-0-0)

Prerequisites: None

Cycloaddition Reactions – Principles, Mechanism (metal mediated and catalytic version), Applications, Catalytic cycles, Ligand designing for catalytic cycloaddition reaction, Click chemistry, Pauson-Khand reaction and their applications. Asymmetric catalysis, Macromolecules synthesis, Organo catalysts, Metathesis and their applications, Photon induced electron transfer reactions. Strategic application towards natural products synthesis.

CYL705: Bioconjugates: Techniques and Applications, 3 (3-0-0)

Prerequisites: Basic understanding of structure and function of carbohydrates, lipids, proteins, nucleic acids, and enzymes


Bioconjugates, rationale for bioconjugate synthesis, comparison with prodrugs, influence of bioconjugation on pharmacokinetic properties with emphasis on drug targeting, and an overview on general use of bioconjugates in diagnostics, therapeutics, and prophylaxis; Solid-phase and solution-phase bioconjugation, chemoselectivity, role of non-degradable and degradable linkers, and chemical linkages used in bioconjugation; Biophysical techniques used for bioconjugate purification and characterization; Antibody and enzyme, protein, nucleic acid, carbohydrate and lipid, polymer conjugates, and their applications; Evaluation of bioconjugate activity in vitro and in vivo; Biofunctionalization of surfaces