SASTRA Doomed to be University MSc. (Chemistry) ov 20 t Course Code: CHY410 Ee Semester: | QUANTUM CHEMISTRY & CHEMICAL BONDING + Familiarize the leamers on the: physical aspects that are in play at the atomic and molecular levels using principles of quantum mechanics. UNIT ~ 15 Hours MATHEMATICAL PRELIMINARIES & REVIEW OF THERMODYNAMICS Review of elementary calculus: limits, continuity, functions, differentiation, integration, first ‘order and second order linear differential equations; Review of linear Algabra: vector space, basis, span, linear dependence and independence, norm of a vector and normalization, ‘orthonermalization, matrix manipulations (up to inversion); introduction to Hilbert space, norm in Hilbert space. Chemical Thermodynamics: A general review of enthalpy, entropy and free energy concepts, laws of thermadynamics; thermedynamics of systems of variable compositions; Gibb's phase rule; heat capacities at low temperature. UNIT —1t 15 Hours QUANTUM CHEMISTRY-1 Historical perspective and experimental foundations of quantum mechanical principles, Young's double slit experiment; Stern-Gerlach experiment; Particie in a 1D bor, free particle, tunnelling, ‘dimensional simple harmonic oscillator, classical and quantum oscillator, vibrational energy, anharmonicity, 1 rigid rotor, angular momentum, hydrogen atom, Paul's exclusion principle, electran spin. UNIT — QUANTUM CHEMISTRY-2 Mult-slactron systems: perturbation method, variation method, electronic structure of diatomic molecules — Hydrogen molecule, Born-Oppenhelmer approximation, Hs" lon, approximate molecular orbital (NO) theory of ground and excited states of H2', hamo- and hetero-nuclear diatomic molecules, valence bond (VB), theory of diatomic molecules, comparison of VB and MO theories. 15 Hours: UNIT -1V 15 Hours CHEMICAL BONDING Hartree-Fock theory of atoms and extension to molecules; Self Consistent Field (SCF) wave functions for diatonic molecules: Electronic structures of polyatomic molecules; SCF-MO ‘treatment of closod shell systems; Basis functions; SCF.MO treatment of simple molecules like (HO, NHo, CaHs, CoH); Koopmans’ and Britouin’s theorems; Virial and Hellmann Feynman theorems; Hickel theory applied to conjugated molecules.SASTRA Doomed t0 bo University M.Sc. (Chemistry) REFERENCES 1 2, 3 LN. Levine, Quantum Chemistry, Prentice Hall, 7* edition, 2016. D. A MeQuartie and J. D. Simon, Physical Chemisty: A molecular approach, University Science Books, 2011. P.W. Atking and J. 0. Paula, Physical Chemistry, Oxford University Press, 10" edition, 2014, ‘AK. Chandra, Introductory quantum chemistry, McGraw Hill Education, 4 edition, 2017, BAR. Puri, LR. Sharma and M.S. Pathania, Principles of Physical Chemistry, Vishal Publishing Co, 47" edition, 2020. LEARNING OUTCOMES Upon completion of this course, the learner will be able to: Unit-1 | Demonstrate an understanding of the mathematic concepts that are employed | | in quantum chemistry ‘Unit It”) Write the Schrodinger equation for exact systems and interpret its solutions, Unit | Apply the results of exact system to real systems: | Solve and verify the Schrodinger equation for multielectron systems [Unit 1V | Apply the principles of quantum chemistry in interpreting the chemical bord 15,SASTRA Deamed ta bo University M, Tech, (Medical Nanatechnotagy) ci[tyeye oo Course Code: CHY302 ‘Somester: 1 CHARACTERIZATION TECHNIQUES: Course objective: ‘The course aims to help the learners understand the underlying principles of various techniques available for the characterization of nanostructures. UNIT «1 12 Periods INTRODUCTION TO ABSORPTION & EMISSION SPECTROSCOPY: Nature of electromagnetic radiation; electromagnetic spectrum: atomic energy levels: molecular electronic energy levels; vibrational energy levels; Raman effect, nuclear spin behaviour, ‘electron spin behaviour; x-ray energy lavels. ULTRAVIOLET & VISIBLE SPECTROPHOTOMETRY, INSTRUMENTATION: Radiation sources; detectors; monachromators; double-beam instruments, UV-VISIBLE ABSORPTION METHODS: Fundamental laws of photometry; quantitative methodology; correlation of electronic absorption with molecular structure. Fluorescence & Phosphorescence Spactrophotometry. INFRARED SPECTROPHOTOMETRY: Correlation of IR spectra with molecular structure: detectors; sample handling. Raman Spectroscopy: theory; sources. & detectors; sample handling, UNIT «It 12 Periods NMR SPECTROSCOPY: Basic principles; pulsed FT-NMR spectrometer; elucidation of proton NMR spectra; quantitative analysis, ESR Spectroscopy: interpretation af spectra UNIT - I 12 Periods CHEMICAL ANALYSIS OF SURFACES: lon Scattering Spectroscopy (ISS); Secondary lon Mase Spectrometry (SIMS); Auger Emission Spectroscopy (AES); Electron Spectroscopy for Chemical Analysis (ESCA), MASS SPECTROMETRY: Interfacing chramatography & MS; correlation of mass. spectra with molecular structure, THERMAL ANALYSIS: Differential Thermal Analysis, Differential Scanning Calorimetry, ‘Thermo Gravimetric Analysis, Thermo Mechanical Analysis. UNITAV 12 Periods Scanning Electron Microscopy. Transmission Electron Microscopy. Seanning Probe Microscopy. Atomic: Force Microscopy, Scanning Tunneling Microscopy, In situ microscopy of nanopartices. Analytical ultracentrifugation of nanoparticles UNIT -V 12 Poriods. X-RAY METHODS: Production of x-rays & x-ray spectra; instrument units; detector for the measurement of radiation; direct x-ray methods; xray absorption methods; x-ray fluorescence method; x-ray diffraction, a3SASTRA Doomed to be University MM, Tech. (Medical Nanotechnology) X-ray characterization of nanolayers. X-ray microscopy & nanodifiraction. Extended x-ray ‘Absorption Fine Structure (EXAFS). Nanocluster characterization by EXAFS spectroscopy. Evanescent wave spectroscopy, Nanostructured materials in surface enhanced Raman ‘spectroscopy, REFERENCES 1. HAH. Willard, LL Merrit Jr., JA. Dean and F.A, Settle Jr., Instrumental Methods of Analysis, Tle, CBS Publishers, Delhi, 2004. 2H. 8. Nalwa (Ed.), Encyclopedia of Nanoscience & Nanotechnology, American ‘Scientific Publishers, California, 2011, ONLINE MATERIAL NPTEL: hitp:/inptel.ac.ivsyilabus'113104004/ LEARNING OUTCOMES Upon completion of this: course, the leamars will be able to: Unit-1 | Demonstrate an understanding of the concepts and instrumentation involved in electronic and vibrational spectroscopy Unit-1T | Apply the principles of spin resonance spectroscopy fo elucidate the structure: of molecules Unit-1i | Analyse elemental, thermal and structural characteristics of a sample Unit-IV | Explain the principles involved In electron microscopy and scanning probe techniques: Apply the principles of analytical uiltracentrifugation to determine molecular weight, diffusion coefficient, etc, Unit-V | Apply various x-ray techniques to characterize samples 14SASTRA Doomed fo bo University M Se. (Chamisiry) [sees Course Code: CHY414 Slee ‘Semester: Il GROUP THEORY & SPECTROSCOPY Course Objectives: ‘This course aims to: ‘+ Help the leamers undarstand the concepts involved in group theory and spectroscopy. UNIT —1 15 Hours GROUP THEORY, MOLECULAR SYMMETRY & VIBRATION Definition and properties of groups, sub-groups and classes, symmetry elements and operations, molecular point groups, group muttiplication tables, identification of the point ‘Groups of molecules, representation theory and its manifestation in moleoular point groups, matrix representation of symmetry operations, reducible and irreducible representations, the Great Orthogonaiity theorem and its application in construction of character tables (Area 1, 2. 3 and 4), molecular vibrations, the symmetry af normal modes of vibrations, contributions of particular intemal coordinates to normal modes, selection rules for fundamental vibrational transitions. UNIT — it 15 Hours IR, RAMAN AND ROTATIONAL SPECTROSCOPY IR Spectroscopy: Vibrational energy levats of diaiomic molecules, selection rules based on ‘symmetry principles, calculation of force constant from vibrational frequency, anharmonic ature of vibrations, fundamental bands, overtones and hot bands, Fermi Resonance, vibration-rotation spectra diatomic molecules, vibrations of poly atomic molecules, isotope effect on vibration, aspects of IR experimental technique, Raman Spectroscopy: Theory of Raman effect (semi-classical), rotational Raman and vibrational Raman spectra, Stokes and anii-Stokes lines, complementary nature of IR and Raman spectra. Microwave Spectroscopy: Classification of molecules based on moment of inertia, diatomic molecule as rigid rotator and its rotational energy levels, selection rules, calculation af bond lengths from rotational spectra of diatomic molecules, Isotope effect on rotational spectra, calculation of atomic mass from rotational spectra, brief description of instrumentation of microwave spectrometer. UNIT — 1 18 Hours ELECTRONIC SPECTROSCOPY Electronic spectrosoapy of aloms: Review of atomic term symbols, angular momentum and magnetic moments, Russels-Saunder's coupling, jj-couplings and LS coupling. Electronic spectroscopy of molecules: Molecular Hamiltonian of mult-electron system, Bam- Oppenheimer approximation, selection rules tor electronic spectra, Franck-Condon principle, calculation of Franek-Condn lactor, estimation of rotational constants from electronic spectra, anSASTRA Doomed t0 bo University MSc. (Chomisiry) ito pit and n to pi* transition in poly-atomic molecules, decay of excited electronic state, ‘stimulated emissions, population inversion and LASER. uNIT—1v 15 Hours NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY Spin and applied field, nature of spinning particies, interaction af spin and a magnetic field, Population of energy levels, the Larmor precession, relaxation times, line widih, pulsed NMR: Bloch Equation and its interpretations, effect af radiofrequency field on magnetization vector, time and frequency domain signals, spin relaxations: Longitudinal and wansverse relaxations, measurements of T1 and T2, spin decoupling, Nuclear Overhauser effect, two dimensional NMR, electron paramagnetic resonance: g value, hyperfine structure, origin of hyperfine interactions, REFERENCES 1. K.¥, Raman, Group Theory and its Application to Chemistry, MeGraw-Hill, 1990, 2. F.A. Cotton, Chemical Applications of Group Theary. Wiley, 3 edition, 1990. 3. LH. Hall, Group Theory and Symmetry in Chemistry, McGraw-Hill 1969. 4, C, Banwell and . MeCash, Fundamentals of Molecular Spectroscopy, McGraw-Hil, 4" edition, 2017. 5. JR. Dyer, Absorption Spectroscopy of Organic Compounds, Prentice Mail, 1965, 6. W. Kemp, NMR in Chemistry, McMillan, 1986. 7. W. Kemp, Organic Spectroscopy, Macmillan, 2017. 8. P. S. Kalsi, Spectroscopy of Organic Compounds, New Age International, 7* edition, 2016, 9. B.P. Straughan and 8. Walker, Spectroscopy, Vol. |, II and Ill, Chapman and Hill, 1976, 10. E. B. Becker, High Resolution NMR, Academic press, 9” edition, 1999. 11. H. Gunther, NMP. Spactroscopy: Basic Principles, Concepts, and Applications in Chemistry, Wiley, 3" edivon, 2013. 12. W.J. Morte, Physical Chemistry, Orient Longman, 5* edition, 1976. 13. G..W. Castelian, Physical Chemistry, Addison Wesley, 3¥edition, 1983. LEARNING OUTCOMES Upon completion af this course, the learners wil be able to: [Unit-1 | Demonstrate an understanding of paint group and selection rules for | spectroscopy Uniti | \ergy Changes occurring in the molecules on their rotational and | vibrational levels upon irradiation with appropriate electromagnetic radiation Unit= li | Explain the changes occurring in the electronic level of molecules upon | irradiating UV/Vis light and associated physical changes occurring in the molecules Unit IV | Demonstrate an understanding of the physical aspects of NMR spectroscopy a2SASTRA Doomed fo bo University ‘MSc. (Chamistry) Course Code: CHY436 Semester: lil ELECTRONIC STRUCTURE CALCULATIONS. Course Objectives: This course aims to; «Help the learners understand the basis of quantum chemisiry and apply itfor modelling in materials science. UNIT =I 15 Hours, BASIC QUANTUM CHEMISTRY Review of the basics of quantum mechanics. Wave-particle duality. uncertainty principle, Schrodinger equation: wavelunction and interpretation, time-dependent and time~ Independent Schrodinger equation, eigen value problem, one-particle systems, The hyoragen atom. The Bomn-Oppenheimer approximation. Qutline of empirical, semi-empirical and ab initia methods. Variational methods in quantum machanics. The exclusion principle, Siater determinant, homogenous electron gas. Thomas-Fermi model. unit—i 10 Hours, HARTREE-FOCK AND BASIS SETS Hartree and Hartree-Fock approximations. Koopman’ and Brillauin’s theorems. structure of a Hanree-Fock-Roothaan method. Restricted and unrestricted Hartree-Fock Selt-consistent fleld solutions, Basis sets- Gaussian- and Slater basis functions, Population analysts, unt 10 Hours ELECTRON-CORRELATION METHODS AND THEORETICAL FOUNDATIONS OF DENSITY FUNCTIONAL THEORY Configuration interaction (C!) many-body perturbation theory (MBPT) Coupled-cluster theory, local Density Approximation (LDA), Kohn-Sham equation, exchange, correlation. The concepis of sell:consistency and convergence. Potential energy surlace and equilibrium geometry, moleoular vibration frequencies, solvent effects, applications of DFT calculations. uNIT-Iv 10 Hours, APPLICATION OF ELECTRONIC STRUCTURE THEORY IN MOLECULAR MODELLING Computer approach to the modeling of materials, calculation and analysis of materials properties using an open-source DFT program packages. Modelling of water and small ‘organic molecules. Flexible models and calculation of force constants. Structural, dielectric and dynamical properties: of a polar medium, solvation models. Calculation of free energy using molecular models. Assessment of the quality of the calculations REFERENCES 1. LN. Levine, Quantum Chemistry, Prentice Hall, 7” edition, 2016. 2, PW, Atkins and R.S. Friedman, Molacular Quantum Mechanics, Oxford University Press, "edition, 2012, 3. A. Szabo and N.S. Ostiund, Modem Quantum Chemistry, Dover Publications Ine.,1996.SASTRA Boamed to bo University M.Se. (Chemistry) 4, J. H.Jensen, Motecular Modelling Basics, CRG Press, Taylor & Francis, 2010. LEARNING OUTCOMES Upon completion of this course, the learners will be able to: Unit 1 | Demonstrate an understanding of basics of quantum mechanics Uniti” Comprehend Hartree-Fock method, and the various methods used to define the atoms Unit lil | Explain the density functional theory and their way of implementation along with fe exchange and correlations as wall as discuss th limitations of DFT ‘Unit 1V | Empioy the DFT methods to solve and analyse the electronic properties of smail| | molecules in gas and solution and simulate the STM images of small molecules‘TRA Deemed to be M.Tech. (Industrial Biotechr —LTtyPTe Course Code: BITS17 Semester: | INRODUCTION TO PHARMACEUTICAL TECHNOLOGY Course Objectives: To facilitate the learners understand the fundamentals of drug discovery and its stability and the principles of design of pharmaceutical formulations, UNIT-1 15 Periods Drug Discovery and Development Medicinal plants 8s source for new drug development; Screening techniques for natural Products; Lead optimization; Parallel synthesis and combinatorial libraries; Reverse ‘engineering of pharmaceuticals; Stabilty of Pharmaceuticals: Accelerated Stability Testing, ICH guidelines; Good Manufacturing Practice UNIT 18 Periods Concept of Formulation Design Preformulation studies: Bulk characteristics, Solubifily analysis, Partition Coefficient, Thermal analysis; Design of Dosage Form: Principles, Biopharmaceutical & Therapeutic aspects (Pharmacokinetics and Pharmacodynamics); Study of excipients: Introduction, classification & selection criteria UNIT — tt 15 Periods Pharmaceutical Dosage Forms Development and Evaluation of: Sold dosage forms - Tablets, Capsules, Powders, Granules, Pallets; Liquid dosage forms - Monaphasic and Biphasic: Sami-solid dosage forms — Ointments, Pastes, Creams, Gels uNir—iv 18 Periods Sterile Biological Products Strategies for storile formulations; Parenteral controlled release preparations; Nanoparticles, Liposomes, Long acting injactables; Ophthalmic dosage forms, Analyteal methods in protein formulations; Vaccines; Bacterial and Viral vaccines; Antibiotics; Blood products and Piasma substitutes, Lyophilized products REFERENCES 1. "Remington: The Science & Practice of Pharmacy”, Volumes 1& II, Indian Editon, Ed: A.R. Gennaro, Lippincott Willams & Wilkins, USA, 2005 2. "Phamaceutics - The sciences of dosage form design’, Ed: Michael E. Aulton, Churchill Livingstone, United Kingdom, 2002 3. “Bentley's Textbook of Pharmaceutics’, Ed: EA. Rawlins, Bailiere Tindall, United Kingdom, 2012 16SASTRA Deemed to be M, LEARNING OUTCOMES On completion of each unit, the students will be able:to Unit Unit i * Describe the sources of medicines for discovery of new drugs ‘Summarize the importance of GMP in drug development Identify the suitable methods for stabilization of drugs ‘Apply the pre-formulation techniques. for designing of suitable dosaga form Compare the pharmacokinetics and pharmacodynamics effects of formulations Iigentity the suitable excipients and their role in dosage form design Unit tir Identify the types and uses of each dosage form like tablets, capsules] ointments, etc. Select the right method of manufacture of solid, liquid and semi-solid] reparations Appraise the standard quality characteristics of different dosage forms Unit eee Interpret the basic strategies required for development sterile formulations, Identity the need for sustained release parenterals of diferent drugs Quote the different types of vaccines and Its preparations W