C5020 Chemical Structure

Faculty of Science
Autumn 2018
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium).
Teacher(s)
doc. RNDr. Pavel Brož, Ph.D. (lecturer)
Guaranteed by
doc. RNDr. Pavel Brož, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Timetable
Mon 17. 9. to Fri 14. 12. Wed 8:00–9:50 C12/311
Prerequisites
( C3401 Physical Chemistry I && C4402 Physical Chemistry II )||( C3140 Physical Chemistry I && C4020 Advanced Physical Chemistry )|| C4660 Basic Physical Chemistry
Passing out the lecture Physical Chemistry I and II.
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
Course objectives
At the end of the course, student will be able to apply the knowledge about basic spectroscopic methods (mass spectrometry, diffraction analysis, IR spectrometry, NMR etc.) for identification of chemical structure. He will be able to propose an adequate procedure for study of chemical substances and to interpret the gained data.
Syllabus
  • 1. Electron diffraction and rtg. irradiation. Electrons as particles and irradiation. Quantum numbers. Diffraction on the set of planes (Huygens and Ewald constructions). Direct and reciprocal lattice. Interference (Laue and Bragg method). Radial distribution function. 2. Absorption of electrons and gamma irradiation. Mass spectrometry (ionization methods, resolution, detection, group of molecular peaks, main types of fragmentation). Moessbauer spectroscopy (isotopic shift. quadrupolar splitting). 3. Photoelectron spectroscopy. Absorption of rtg. photon (XPS, ESCA), absorption of electrons (Auger) and UV quanta (UPS). Rtg. fluorescence. 4. Absorption of UV and visible light. Electron spectroscopy (Franck-Condom principle). Vibration and rotation structure of energy diagrams. Thermal relaxation, fluorescence, phosphorescence (types of electron transitions, particle in one-dimensional potential well, chromophores, auxochromes, external and internal effects on shifts of absorption lines. Use of electron spectroscopy in structural and quantitative analysis (Lambert-Beer law). 5. Molecules in electric field (polarizability, induced and permanent dipole moment, permittivity of dielectricum). Induced and orientation polarization. Clasius-Mossoti and Debye equations. Dipole moments (Halverstadt-Kumler and Gugenheim-Smith methods). Index of refraction and molar refraction. 6. Electrons in electric field of light wave. Rayleigh and Raman dispersion. Raman spectroscopy (anisotropy of polarizability, depolarization, Stokes and anti-Stokes transitions, vibration and rotational Raman spectra). 7. Absorption of IR an MW irradiation. IR vibrations (harmonic and anharmonic oscillator, energy on vibration levels, types of normal vibrations). Transfers among vibration energy levels. NIR in qualitative and quantitative analysis. Vibration-rotation and rotation spectra (elastic and non-elastic rotor, rotation-distortion constant). 8. Transfer of the light through material. Diffraction of light (Snellius law). Measurement of index of diffraction, its dependence on wavelength and density. Effect of the electric field (Kerr effect, Kerr factor, Kerr constant and its use in structural analysis). 9. Optical activity. Specific rotation, dependence on wavelength, Drude equation, Cotton effect, optical rotation dispersion, circular dichroism. Optical rotation and structure (absolute value, octant rule). 10. Molecules in magnetic field. Magnetic induction, magnetization, anisotropy of magnetic susceptibility. Dielectrics, paramagnetics, ferromagnetics (Curie law, Weiss correction, Curie temperature). 11. Electron paramagnetic resonance spectroscopy. Electron in magnetic field, resonance condition, Lande g-factor, hyperfine splitting, multiplicity of signals. 12. Nuclear magnetic resonance spectroscopy. Nuclei in magnetic field, nuclear spin, quantum numbers, condition of resonance, coupling constant (substitution, sterical and solvatation components). Coupling constant, stepwise reduction of spin multiplets. Number of NMR signals and symmetry of molecule. Intensity of signals and its use in quantitative analysis.
Literature
    recommended literature
  • ATKINS, P. W. and Julio DE PAULA. Atkins' physical chemistry. 9th ed. Oxford: Oxford University Press, 2010, xxxii, 972. ISBN 9780199543373. info
Teaching methods
Theoretical preparation in the field of spectroscopic methods for identification of chemical structure connected with computing seminar with practical outputs.
Assessment methods
Oral examination and solution of an example on analysis of chemical structure. Credit from the seminar is necessary.
Language of instruction
Czech
Further Comments
Study Materials
The course is taught annually.
Listed among pre-requisites of other courses
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 1999, Autumn 2010 - only for the accreditation, Autumn 2000, Autumn 2001, Autumn 2002, Autumn 2003, Autumn 2004, Autumn 2005, Autumn 2006, Autumn 2007, Autumn 2008, Autumn 2009, Autumn 2010, Autumn 2011, Autumn 2011 - acreditation, Autumn 2012, Autumn 2013, Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2023, Autumn 2024.
  • Enrolment Statistics (Autumn 2018, recent)
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