C5020 Chemical Structure

Faculty of Science
Autumn 2022
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).
Taught in person.
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
Wed 14:00–15:50 A08/309
C4660 Physical Chemistry I && C4020 Physical Chemistry II
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
there are 11 fields of study the course is directly associated with, display
Course objectives
The aim of the course is to gain knowledge on principles of basic physicochemical methods of study of chemical substances and their application for determination of chemical structure.
Learning outcomes
At the end of the course, student will be able to:
- be knowledgeable in basic physicochemical methods of study of chemical substances
- apply the knowledge about basic spectroscopic methods (mass spectrometry, diffraction analysis, IR spectrometry, NMR etc.) for identification of chemical structure
- propose an adequate procedure for study of chemical substances
- interpret the acquired data
  • 1. Electromagnetic radiation. Absorption of electrons and gamma radiation. Mössbauer spectroscopy (isomer shift, quadrupole splitting). Mass spectrometry (ionization methods, resolution and detection, mass spectrum, group of molecular peak, main types of fragmentation, metastable ions).
  • 2. Diffraction of electrons and X-rays. Electrons as particles and radiation, quantum numbers, basic principles of crystallography, diffraction on the set of planes (Huygens and Ewald constructions), direct and reciprocal lattice, interference (Laue and Bragg method), diffraction indexing, structure factor, neutron and electron diffraction, radial distribution function (Wierl equation).
  • 3. Photoelectron spectroscopy. Absorption of X-ray photon (XPS, ESCA), UV quantum (UPS) and electron (Auger). X-ray fluorescence.
  • 4. Absorption of UV and visible light. Electron spectroscopy, Franck-Condom principle (vibration 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 moment measurements (Halverstadt-Kumler and Gugenheim-Smith methods). Index of refraction and molar refraction.
  • 6. Transfer of the light through materials. 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).
  • 7. Molecules 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).
  • 8. Absorption of MW irradiation. Rotation spectra (elastic and non-elastic rotor, rotation-distortion constant). Transfers among rotation energy levels.
  • 9. Absorption of IR irradiation. Vibration-rotation spectra (harmonic and anharmonic oscillator, energy on vibration levels, types of normal vibrations). Transfers among vibration energy levels (NIR spectroscopy in qualitative and quantitative analysis).
  • 10. Molecules in magnetic field. Magnetic induction, magnetization, anisotropy of magnetic susceptibility. Diamagnetics, 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, pulsed EPR.
  • 12. Nuclear magnetic resonance spectroscopy. Nuclei in magnetic field, nuclear spin, quantum numbers, condition of resonance, shielding 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.
    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
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 2018, Autumn 2019, Autumn 2020, autumn 2021.
  • Enrolment Statistics (recent)
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