Sep 22, 2019   8:42 p.m. Móric
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Course syllabus N400P2_4D - Advanced X-ray Structural Crystallography (FCFT - 2019/2020 - post-graduate studies)


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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:
lecture2 hours weekly (on-site method)

 
Credits allocated: 3
 
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
 
Assesment methods:
exam
 
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.
 
Course contents:
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:
Basic:
GIACOVAZZO, C. Fundamentals of Crystallography. Oxford : Oxford University Press, 1992. 654 p. ISBN 0-19-855579-2.
PAVELČÍK, F. -- KUCHTA, Ľ. Difrakčné metódy. Bratislava : Univerzita Komenského v Bratislave, 1995. 159 p. ISBN 80-223-0892-7.

 
Language of instruction: slovak and english
 
Notes:
 
Courses evaluation:
Assessed students in total: 2

PN
100,0 %0 %
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.

Type of output: