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Course, academic year 2018/2019
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NMR Spectra Simulation - NFPL201
Title in English: Simulace NMR spekter
Guaranteed by: Department of Low Temperature Physics (32-KFNT)
Faculty: Faculty of Mathematics and Physics
Actual: from 2012 to 2018
Semester: both
E-Credits: 3
Hours per week, examination: 1/1 C+Ex [hours/week]
Capacity: unlimited
Min. number of students: unlimited
State of the course: taught
Language: Czech
Teaching methods: full-time
Note: you can enroll for the course in winter and in summer semester
Guarantor: RNDr. Vojtěch Chlan, Ph.D.
Mgr. Pavel Srb, Ph.D.
Annotation -
Last update: RNDr. Vojtěch Chlan, Ph.D. (22.05.2019)
Overview of methods for NMR spectra and experiment simulation. Software for prediction of chemical shifts of different chemical functional moieties, application to spectra of small organic molecules in solution. Methods for spectra simulation of macromolecules. Ab initio method for determination of hyperfine parameters in magnetic materials; simulation and interpretation of spectra. Calculation of EFG in solids. Practical exercises will demonstrate application of described methods. For 4th -5th grade and PGDS, Requirements: Basic knowledge of NMR spectroscopy and quantum mechanics.
Aim of the course -
Last update: T_KFNT (20.05.2010)

Practical overview of theoretical and semiempirical methods used as a tool complementary to experimental NMR spectroscopy

Literature -
Last update: T_KFNT (20.05.2010)

Levitt, M. H.: Spin Dynamics; Basics of Nuclear Magnetic Resonance, John Wiley & Sons, Chichester, 2001

Syllabus -
Last update: T_KFNT (20.05.2010)

Fundamental characteristics of NMR experiments and spectra

Comparison of experimental and calculation approaches

Principles of solution NMR spectra prediction

Introduction to quantum mechanical calculations of NMR parameters

Application of ab initio methods to small organic molecules.

Ab inition methods for calculation of electronic structure of magnetic materials

Interpretation of NMR spectra of magnetics

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