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UNIVERSITY OF MILANO-BICOCCA A.Y. 2007/2008 Chemical Sciences and Technologies - Courses Code 576011 Title of the course Advanced physical chemistry ( first module) Credits 4 Field CHIM/02 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Bonati Laura Programme Molecular Quantum Chemistry: Mathematical background: linear algebra, eigenfunctions and operators, notations. Group theory and molecular symmetry. Review of the main principles of quantum mechanics. Solutions to the Schrödinger equation for many-electron systems: the variation method and the perturbation theory. Electron spin and the antisimmetry principle. Molecular electronic structure: the Born-Oppenheimer approximation; the Molecular Orbital theory; the Valence Bond theory. The Hartree-Fock method for MO-LCAO calculations. Example calculations of molecular electronic structure for homo- and hetero-nuclear diatomic molecules and for polatomic molecules. Code 576012 Title of the course Advanced physical chemistry (2nd module) Credits 4 Field CHIM/02 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Narducci Dario Programme Molecular Quantum Chemistry: Mathematical background: linear algebra, eigenfunctions and operators, notations. Group theory and molecular symmetry. Review of the main principles of quantum mechanics. Solutions to the Schrödinger equation for many-electron systems: the variation method and the perturbation theory. Electron spin and the antisimmetry principle. Molecular electronic structure: the Born-Oppenheimer approximation; the Molecular Orbital theory; the Valence Bond theory. The Hartree-Fock method for MO-LCAO calculations. Example calculations of molecular electronic structure for homo- and hetero-nuclear diatomic molecules and for polyatomic molecules. Pag. 1/8 Code 576003 Title of the course Analytical instrumental chemistry Credits 4 Field CHIM/01 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Peri Francesco Programme IR, UV, VIS, Raman spectroscopy, Mass spectrometry. 1H-NMR spectroscopy: Multiple order spectra. Fourier transform spectroscopy. 13C-NMR spectroscopy. Bidimensional spectroscopy. Heteronuclei. Bandwidth and dynamic processes. Atomic spectroscopy. Potentiometry. Coulumbometry. Voltammetry. X- rays spectroscopy. Electronic microscopy. Radiochemical methods. Biosensors and bioanalytical chemistry. Capillary electrophoresis. Hyphenated techniques in chromatography: HRGC-MS; HPLC-MS; HRGC-IR, ICP-MS. This course includes laboratory experiments. Code 576006 Title of the course Biochemistry Credits 4 Field BIO/10 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Parenti Paolo Programme The cell. Biomolecules and macromolecules. Nucleic acids. Amino acids and peptide group. Protein structure and function. Enzyme catalysis and kinetics. Enzyme assay. The metabolism: general aspects and regulation. Structure and biochemical role of ATP. Glycolysis; Krebs cycle; glyoxylate pathway; pentose phosphate pathway. Electrochemical potential, electron transfer, ATP synthesis, and oxygen consumption. Lipids: fatty acids and cholesterol. Catabolism of triacylgycerols and fatty acids. Ketone bodies. Biosynthesis of fatty acids in animals. Gluconeogenesis. Photosynthesis: light reactions and synthesis of carbohydrate from CO2 and H2O. Photorespiration. Nitrogen fixation. Amino acids degradation and urea cycle. Pag. 2/8 Code 576004 Title of the course Chemistry of macromolecules Credits 4 Field CHIM/06 Year of course 1 Semester n.d. Assesment method Scritto e Orale congiunti; Voto finale Lecturer Sozzani Piero ernesto Programme Molecular-mass distribution function and macromolecular stereochemistry. Stepwise polymerization. Molecular mass as a function of conversion and stoichiometry. The normal distribution according to Flory. Cross-linking and gelation. Synthesis and properties. Chain polymerization: Chemistry of radical polymerization. Mayo diagram and chain-transfer. Reaction kinetics and thermodynamics. Copolymerization diagrams and microstructure analysis. Living anionic polymerization. Coordination polymerization: heterogeneous Ziegler-Natta catalysis and homogeneous metallocene catalysis. Molecula- mass determination: Viscometry, size-exclusion chromatography and light-scattering. Code 576002 Title of the course Classical and Modern Physics Credits 8 Field FIS/01 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Sassi Giandomenico Programme Electric and magnetic fields. The laws of induction. The Maxwell equations. Waves in free space. Field energy and field momentum. Motion of charges in electric and magnetic fields. Hall effect. Elements of geometrical optics. Huygens principle. Interference and diffraction. Polarization. The radiation of energy. The law of Stefan-Boltzmann. Doppler effect. Planck's theory of cavity radiation. Planck's postulate and its implications. The photoelectric effect. Einstein's quantum theory of the photoelectric effect. The Compton effect. The dual nature of electromagnetic radiation. X-Rays production. Pair production and pair annihilation. de Broglie's postulate. Davisson-Germer experiment. Bragg reflections. Complementary principle. The uncertainty principle. Sommerfeld's model. Schroedinger's theory of quantum mechanics: plausibility arguments,The Schroedinger equation, Born's interpretation of the wave function, expectation values, solution of the Schroedinger equation, time-independent Schroedinger equation, eigenfunctions, energy quantization. Solutions of time-independent Schroedinger's equations: step potential, barrier potential, tunnel effect. One-electron atoms: Schroedinger's equation for one-electron atom, separation of variables, solution of the equations, eigenvalues, degeneracy, expectation values. Pag. 3/8 Code 576009 Title of the course Inorganic and metallorganic chemistry (2nd module) Credits 4 Field CHIM/03 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Morazzoni Franca Programme The course will deal with the group theory application in order to describe structure and bond properties of organometallic compounds. The bond models of “ligand field” and of “angular overlap” will be employed in order to classify the coordination bon according to the metallic element (main group element, early/late transition metal, oxidation state) and the ligand type (donor/acceptor, s/p). The reactivity of the ligands will be related to the catalytic properties of complexes and to their model role in bioinorganic systems. Electronic energies will be described through spectroscopic and spectromagnetic investigations. Code 576008 Title of the course Inorganic and metallorganic chemistry (first module) Credits 4 Field CHIM/03 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Della pergola Roberto Programme Molecular Quantum Chemistry: Mathematical background: linear algebra, eigenfunctions and operators, notations. Group theory and molecular symmetry. Review of the main principles of quantum mechanics. Solutions to the Schrödinger equation for many-electron systems: the variation method and the perturbation theory. Electron spin and the antisimmetry principle. Molecular electronic structure: the Born-Oppenheimer approximation; the Molecular Orbital theory; the Valence Bond theory. The Hartree-Fock method for MO-LCAO calculations. Example calculations of molecular electronic structure for homo- and hetero-nuclear diatomic molecules and for polyatomic molecules. Pag. 4/8 Code 576013 Title of the course Laboratory of advanced physical chemistry Credits 4 Field CHIM/02 Year of course 1 Semester n.d. Assesment method Scritto e Orale congiunti; Voto finale Lecturer Binetti Simona olga Programme Different experiments and data elaborations will be carried out on the following arguments: -determination of bond length and force constants of molecules by Infrared and UV- visible spectroscopy -analysis of emission spectra to determine electronics transitions of molecules and solids - use of solid electrolytes for the determination of the Gibbs Energy of metal oxides -characterization of mechanical mixture of metals and metals oxides by X-Ray Powder Diffractometry Code 576010 Title of the course Laboratory of inorganic and metallorganic Chemistry Credits 4 Field CHIM/03 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Della pergola Roberto Programme Laboratory experiments will be performed in order to exemplifie different aspects of inorganic chemistry, such as isomerism (bonding, optical, geometrical), reactivity of hoctahedral, square planar and tetrahedrical complexes (substitution, addition, elimination, redox reactions) formation of M-C and M-H bonds, application of organometallic compounds in homogeneous catalysis, uses of molecular precursors for preparation of inorganic materials, optical and magnetic properties, spectroscopic methods of characterization (UV-vis, vibrational spectroscopy, NMR, ESR). Code 576001 Title of the course Mathematics Credits 8 Field MAT/05 Year of course 1 Semester n.d. Assesment method Scritto e Orale congiunti; Voto finale Lecturer Lorenzoni Paolo Programme Partial derivatives and differentials: the gradient vector. Maximum and minimum values. Lagrange multipliers. Pag. 5/8 Vectorsand the geometry of space: dot and cross product; equations of lineas and planes. Linear tansformations and matrices. Determinants. Eigenvalues e autovettori. Differential equations: separable equations, exponential growth and decay. The logistic equation. Harmonic oscillator. Multiple and surface integrals. Vector calculus: line integrals, exact differentials. Curl and Divergence. Complex analysis: power series. Taylor and di McLaurin's series. Fourier and Laplace transforms. Code 576005 Title of the course Organic chemistry III Credits 4 Field CHIM/06 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Rindone Bruno Programme Localized and delocalized chemical bond. Hydrogen bonds. Addition compounds. Acids and bases. Configurational analysis. Conformational analysis. Reactive intermediates: carbenium ions, carbanions, carbon radicals, carbenes, nitrenes. What is the reaction mechanism, and how to study reaction mechanisms. The effect of chemical structure on reactivity. Free energy relationships. Nucleophilic and electrophilic aliphatic substitution. Aromatic electrophilic substitution. Addition and elimination reactions. Oxidations and reductions. Molecular rearrangements. Photochemical reactions. Some laboratory experiments will be performed. Code 576007 Title of the course Organic syntetic methodologies Credits 4 Field CHIM/06 Year of course 1 Semester n.d. Assesment method Orale; Voto finale Lecturer Nicotra Francesco Programme Methods of carbon-carbon single bond formation. Methods of carbon-carbon double bond formation. Oxidation methods. Reduction methods. Reduction methods. Methods of carbon-heteroatom bond formation. Retrosynthetic strategies. Main methods of asymmetric induction. Laboratory experimentation of a multistep synthesis. Pag. 6/8 Code A5760005 Title of the course Computational Chemistry and Laboratory Credits 8 Field CHIM/02, CHIM/03 Year of course 2 Semester n.d. Assesment method Scritto e orale separati; Voto finale Lecturer Pacchioni Gianfranco Programme MODULO I Schrödinger equation for molecular systems and basic approximations. MO ab initio methods. The Hartree Fock (HF method. Basis set functions; Roothaan equations. Limits of the HF method; correlation energy. Electron density function and derived properties. Definition and analysis of the conformational Potential Energy Surface (PES). Vibrational analysis. Themochemical analysis. Molecular Mechanics (MM) method. Molecular simulation methods: Monte Carlo and Molecular Dynamics (DM) methods. Computational laboratory. HF-SCF calculation of: wave function, molecular properties and conformational PES. Conformational analysis by MM e DM methods. MODULO II Variational and perturbational principles. Methods for the calculation of correlation energy, Configuration interaction (CI) truncated to single (CIS) and double excitations (CISD), MCSCF and CASSCF, Coupled Cluster techniques, perturbational Moller-Plesset method to order n (MPn). Values and drawback of the methods for the calculation of the correlation energy. Density Functional Theory; Kohn-Sham equation, exchange and correlation functionals, hybrid functionals. Values and drawback of DFT. Analysis of molecular properties; perturbative methods, derivative techniques, Coupled-Perturbed HF, Time-Dependent (TD) DFT. Practical assignments. Evaluation of the interaction energy of He2 dimer at HF, CI and CC levels of theory. Analysis of the rotational barrier around the C=C bond in ethylene at CASSCF level. Study of the reaction mechanism of the cyanamide → carbodiimide conversion. Study of the vibrational and electronic spectra of Cr(CO)6 and quantification of d → backdonation by means of the Natural Bond Orbital theory. Study of the interaction between small molecules and oxides surface. Code A5760006 Title of the course Spectroscopic identification of organic compounds Credits 4 Field CHIM/06 Year of course 2 Semester n.d. Assesment method Orale; Voto finale Lecturer Abbotto Alessandro Programme Theory of NMR. 1H and 13C NMR. Chemical shift, integration, splitting pattern, coupling constants. Interpreting the NMR spectrum. Higher order spectra. NOE. Pulse sequence tools. Some advanced techniques. 2D NMR. COSY, DEPT, INEPT. Instrumentation. Pag. 7/8 Pag. 8/8