C9550 Structural Chemistry I

Faculty of Science
Autumn 2011
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).
Teacher(s)
doc. Mgr. Markéta Munzarová, Dr. rer. nat. (lecturer)
prof. RNDr. Radek Marek, Ph.D. (lecturer)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
National Centre for Biomolecular Research – Faculty of Science
Contact Person: prof. RNDr. Radek Marek, Ph.D.
Timetable
Wed 11:00–12:50 C04/211
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 17 fields of study the course is directly associated with, display
Course objectives
At the end of the course students should be able to understand and explain electronic structure of molecule and its effect on intermolecular interactions, molecular fundaments of electronic spectra, magnetic resonance. Graduate should be familiar with general relations between molecular structure and spectral parameters.
Syllabus
  • 1. Electronic structure of atoms, postulates of quantum mechanics. Atomic orbitals, principle of chemical bonding, molecular orbitals, frontier orbitals, heavy atoms. 2. Electronic structure of molecules, molecular symmetry, orbital interactions, AIM. Molecula ion H2+. Approximation of separated motion of electrons and nuclei. Method MO-LCAO. Overlap and interaction integral, energy and wave function. Molecular orbitals: graphical representation and properties. 3. Intermolecular interactions, chemical bond in solids. Ionic forces, hydrogen bonding, CH...X, CH...pi, pi...pi interactions, van der Waals, electrostatic potential. Gas phase, solution, crystal. 4. Introduction to molecular spectroscopy. Principles: absorption and emission, scattering. Wavelengths of electromagnetic radiation and type of molecular excitation. Components of spectrometer. Width and intensity of line. 5. Spectra rotational, vibrational, electronic, photoelectronic, x-ray-fluorescent. - energy vs. frequence; study of dynamic processes. 6. Magnetic resonance. Spin of electron, spin of nucleus, interatomic interactions, phenomenon of magnetic resonance, molecules in magnetic field. 7. Electron paramagnetic resonance, electron in magnetic field, g-factor, hyperfine coupling 8. Nuclear magnetic resonance, nucleus in magnetic field, Larmor frequence, radiofrequency puls, interactions (paramagnetic, quadrupolar, nuclear shielding, direct interaction dipol-dipol, indirect spin-spin coupling, spin-rotational interactions), spin systems. 9. Vector model of NMR experiment – chemical shift, coupling constant, relaxation, FID, spin echo 10. Nuclear Overhauser effect, principle, measurement of interatomic distances, polarisation transfer. 11. 2D NMR spectroscopy, COSY, HSQC, interpretation. 12. Applications, NMR spectroscopy at high magnetic field, determination of structure of biopolymers, study of dynamic processes, new trends in NMR spectroscopy, interpretation and presentation of NMR data. 13. Mass spectrometry – ionisation techniques, fragmentations, applications in structural chemistry.
Literature
  • LEVINE, Ira N. Quantum chemistry. 6th ed. Upper Saddle River, N.J.: Prentice Hall, 2009, x, 751. ISBN 9780132358507. info
  • Chemical Bonding in Solids. Jeremy K. Burdett. Oxford: Oxford University Press, 1995, 319 s. ISBN 0-19-508991-X
  • ATKINS, P. W. and R. S. FRIEDMAN. Molecular quantum mechanics. 3rd ed. New York: Oxford University Press, 1997, xvii, 545. ISBN 0198559488. info
  • KEELER, James. Understanding NMR spectroscopy. Chichester: Wiley, 2005, xv, 459. ISBN 0470017872. info
  • LEVITT, Malcolm H. Spin dynamics : basics of nuclear magnetic resonance. Chichester: John Wiley & Sons, 2001, xxiv, 686. ISBN 0471489220. info
Teaching methods
Lectures
Assessment methods
Oral exam
Language of instruction
Czech
Follow-Up Courses
Further Comments
Study Materials
The course can also be completed outside the examination period.
The course is taught annually.
Teacher's information
http://www.chemi.muni.cz/nmr/radek/C9950/index.html
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 2010 - only for the accreditation, Autumn 2009, Autumn 2010, Autumn 2011 - acreditation, Autumn 2013, Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2023, Autumn 2024.
  • Enrolment Statistics (Autumn 2011, recent)
  • Permalink: https://is.muni.cz/course/sci/autumn2011/C9550