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Sylabus predmetu N421Z2_4B - Fundamentals of Molecular Spectroscopy (FCFT - WS 2019/2020)

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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit title: Fundamentals of Molecular Spectroscopy
Course unit code: N421Z2_4B
Mode of completion and Number of ECTS credits: Exam (5 credits)
Name of lecturer: prof. Ing. Vlasta Brezová, DrSc. (person responsible for course) - slovak, english
Learning outcomes of the course unit:
Student has knowledge on the basic principles of interaction of electromagnetic radiation with matter, the fundamentals of quantum mechanics and spectroscopic methods (1H- and 13C-NMR, IR, UV/Vis and mass spectrometry), and is able to apply them for the determination of the organic compound structure.
Prerequisites and co-requisites: none
Course contents:
Electromagnetic radiation (characteristics of the electromagnetic radiation spectrum), black body radiation, photoelectric effect, Einstein's phenomenological theory of radiation, spontaneous emission, absorption, induced emission, Einstein coefficients and transition moment, spectroscopic transitions, selection rules, line width and line shape, description spectral lines.
The basic principles of quantum mechanics, operators, Schrödinger equation, wave function, probability function. Quantum mechanical models: particle in box, rigid rotor, harmonic oscillator. Fundamentals of atomic and molecular structure, electron configuration, shapes of atomic orbitals, quantum numbers. Chemical bond, the transition moments. Theoretical interpretation of the molecular structure and chemical bonding.
Electronic spectra (UV/Vis spectroscopy). Principle, experimental technique, the structures and characteristic absorption bands intensity and wavelength (impact of internal and external parameters), interpretation scheme, the theoretical interpretation of electron transitions.
Infrared spectroscopy (IR). Introduction. Fundamentals of IR, the parameters determining the position and intensity of bands, characteristic absorption bands and functional groups, experimental technique, interpretation scheme, the theoretical interpretation of vibrational and rotational motions of molecules.
NMR spectroscopy, basic concepts (magnetic induction, magnetic intensity, magnetic dipole moment, spin of microparticles, chemical shift, coupling constants, line width). Dynamic processes. 1H-NMR (1H-chemical shift, coupling constants 1H-1H, interactions with other nuclei, 1H-chemical shift and structure relationship, estimation of chemical shifts for unknown structures, the characteristics of the most important types of compounds.
13C-NMR, 13C chemical shifts, 1H-13C couplings, 13C-correlation of chemical shifts and molecular structure. Recent trends in NMR (basic principles of pulse techniques), 1H-selective decoupling, NOE, 13C off resonance, INEPT, DEPT, COSY, NOESY.
Mass spectrometry, principles and techniques, types of ions and their role in structure determination (molecular, metastable, multiply charged fragments), electron-induced decay reactions interpretation.
The application of combined spectroscopic methods in the analysis of the organic compound structures.
Recommended or required reading:
ATKINS, P. Fyzikálna chémia, diely: 1, 2a, 2b, 3. Bratislava: Prelož z angl. originálu: STU v Bratislave, 1999. 1014 p. ISBN 80-227-1238-8.
ATKINS, P W. -- FRIEDMAN, R. Molecular Quantum Mechanics. Oxford : Oxford University Press, 2003. 545 p. ISBN 0-19-855947-X.
ATKINS, P W. Physical Chemistry + CD-Rom. Oxford : Oxford University Press, 1998. 1014 p. ISBN 0-19269068-X.
MILATA, V. -- SEGĽA, P. -- BREZOVÁ, V. -- GATIAL, A. -- KOVÁČIK, V. -- MIGLIERINI, M. -- STANKOVSKÝ, Š. -- ŠIMA, J. Aplikovaná molekulová spektroskopia. Vydavateľstvo STU v Bratislave, 2008. 600 p. ISBN 978-80-227-2960-4.
FIELD, L. -- STERNHELL, S. -- KALMAN, J. Organic Structures from Spectra. Chichester : John Wiley & Sons, 1995. 200 p. ISBN 0-471-95631-7.

Planned learning activities and teaching methods: Lectures, seminars.
Assesment methods and criteria: Active attendance on seminars.
Language of instruction: Slovak, English
Work placement(s): There is no compulsory work placement in the course unit.

Last modification made by Ing. Tomáš Molnár on 01/29/2019.

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