Information sheet ECTS Syllabus
Course syllabus N400P2_4D - Advanced X-ray Structural Crystallography (FCFT - 2019/2020 - post-graduate studies)
|University:||Slovak University of Technology in Bratislava|
|Faculty:||Faculty of Chemical and Food Technology|
|Course unit code:||N400P2_4D|
|Course unit title:||Advanced X-ray Structural Crystallography|
|Mode of delivery, planned learning activities and teaching methods:|
|Recommended semester/trimester:||Chemical Physics - doctoral (optional), 1. year|
Organic Technology and Technology of Fuels - doctoral (optional), 1. year
Physical Chemistry - doctoral (optional), 1. year
Theoretical and Computational Chemistry - doctoral (optional), 1. year
|Level of study:||3.|
|Prerequisites for registration:||none|
|Learning outcomes of the course unit:|
|Acquaint the students with advanced method in crystallography. Student will be informed about neutron diffraction, synchrotron sources and XFEL facilities. Beside the routine crystal structure determination become familiar also with the charge density studies and electronic structure.|
|1. Symmetry operations. Direct and reciprocal lattice
- rotation axis, inversion axis, glide planes, centrum of symmetry
- International tables for Crystallography
2. X-ray radiation. X-ray diffraction
- origin of X-ray radiation, synchrotron, Bragg's law
3. Ewald construction. Structure factor.
4. Factors affecting the intensity of difraction
- absorption correction, Lp- correction, secondary extinction
5. Fourier transformation. Phase problem methods.
- Patterson synthesis, direct methods
6. Model refinement of the crystal structure.
- crystallographic software, disorder, modulated structure, error analysis
7. Crystallographis databses.
- Cambridge structural database, statistical treatment of structural data
8. Metódy práškovej analýzy.
- quality, quantity, crystal structure from powder data
9. Huge facilities for structural analysis.
- neutron reactor, synchrotron, XFEL
10. Neutronography, spin density.
- sample requirements, magnetic structure, spin density
11. Interpretation of the structural results.
- interpretation and visualisation of the crystal structure, interpretation of publishes structural results
12. Data collection of accurate structure factors for multipolar refinement.
- quality of single crystal, data collection at low temperature, error analysis
13. Charge density analysis. AIM analysis.
- relation of the experimental and theoretical electronic structure and their correlation to chemical and physico-chemical properties
|Recommended or required reading:|
|Language of instruction:||slovak and english|
|Assessed students in total: 2|
|Name of lecturer(s):||doc. Ing. Jozef Kožíšek, CSc. (person responsible for course) - slovak, english|
|Last modification:||26. 4. 2019|
|Supervisor:||doc. Ing. Jozef Kožíšek, CSc. and programme supervisor|
Last modification made by Ing. Tomáš Molnár on 04/26/2019.