| Spectroscopy of hydrogen-bonded systems | |
| Unit Code | ASC 12 |
| Credits | 5 |
| Prerequisites | Eurobachelor in chemistry or equivalent |
| TEACHING STAFF | Prof. Marek J. Wójcik, Dr. hab. Marek Boczar, Dr. Łukasz Boda |
COURSE DESCRIPTION: Spectroscopy of Hydrogen-Bonded Systems: Prof. M. J. Wójcik
Historic outline. Occurrence and importance of hydrogen bonds.
Definition of hydrogen bond. Geometric and energetic criteria. Intra and intermolecular hydrogen bonds. Properties of hydrogen-bonded systems. Infrared spectra of
hydrogen bonds. Theories of infrared spectra of isolated hydrogen bonds and of systems of interacting hydrogen bonds. Fermi resonance and its occurrence in spectra
of strong hydrogen bonds. Model potentials for hydrogen bonds and their application for explanation of spectral and structural correlations in hydrogen-bonded systems.
Proton tunneling in systems with hydrogen bonds. Theories of multidimensional proton tunneling. Intra and intermolecular potentials for water. Spectra of hydrogen
bonds in ices and aqueous ionic solutions. Theoretical simulation of spectra of ices and aqueous solutions with application of molecular dynamics method.
OBJECTIVE OF THE COURSE:
The aims of this unit are:
- To highlight the present state-of-the-art in areas of spectroscopy and theory of hydrogen-bonded systems
- To introduce the students to modern advances in theoretical interpretations of vibrational spectra of ices and aqueous ionic solutions
- To acquaint the students with the problems of proton tunneling in hydrogen-bonded systems
- To build upon and extend the theoretical and experimental concepts introduced during the bachelor degree programme
- To develop the competence and confidence of the students in spectroscopy of hydrogen bonds
- To identify appropriate theoretical techniques and their particular applications
INTENDED LEARNING OUTCOMES:
After completing this unit students should be able to cope with:
- Discuss in a comprehensive way spectroscopic methods used in research of hydrogen-bonded systems
- Present definition and properties of hydrogen-bonded systems
- Discuss advantages and disadvantages of theoretical methods and models
- Review critically spectral properties of ices and aqueous ionic solutions
- Discuss proton tunneling effects in spectroscopy of systems with hydrogen bonds
- Identify the most suitable methods for studying hydrogen-bonded molecules and describe the extent and limitations of the data obtained
- Interpret infrared spectra of hydrogen-bonded systems and present the conclusions drawn in written and oral form
- Explain to non-specialists how spectroscopy of hydrogen bonds can be expected to provide valuable information in different areas of chemistry, biochemistry and physics
TEACHING AND LEARNING ACTIVITIES:
| TERM | NAME | L | S/E | P |
| 1 | Spectroscopy of Hydrogen-Bonded Systems | 30 | 30 |
Student centered learning: 90 hours; Total student effort: 150 hours
LANGUAGE OF INSTRUCTION: English
RECOMMENDED READING:
The Hydrogen Bond, Recent Developments in Theory and Experiments, P. Schuster, G. Zundel and C. Sandorfy, Eds., North Holland (1976)
SCHEDULE AND LEARNING METHOD:
| Weeks | Type | Duration | Course description |
| 1 | L | 2 | Historic outline. Occurrence and properties of hydrogen bonds |
| 3 | L | 2 | Infrared and Raman spectra of hydrogen-bonded systems |
| 4 | L | 2 | Theoretical model of infrared spectra of isolated hydrogen bonds |
| 5 | L | 2 | Theoretical model of infrared spectra of hydrogen-bonded dimers |
| 6 | L | 2 | Theoretical model of infrared spectra of hydrogen-bonded crystals |
| 7 | L | 2 | Fermi resonance and its occurrence in spectra of strong hydrogen bonds |
| 8 | L | 2 | Theoretical models of Fermi resonance in hydrogen bonds |
| 9 | L | 2 | Simulation of infrared spectra of hydrogen-bonded solids, liquids and gases |
| 10 | L | 2 | Model potential of hydrogen bond and its application for explanation of spectral and structural correlations |
| 11 | L | 2 | Intra and intermolecular potentials for water |
| 12 | L | 2 | Spectra of hydrogen bonds in ices and their theoretical interpretation |
| 13 | L | 2 | Spectra of hydrogen bonds in aqueous ionic solutions and their theoretical interpretation |
| 14 | L | 2 | Multidimensional proton tunneling in systems with hydrogen bonds |
| 15 | E | 1 | Examination |
ASSESSMENT:
Examination on completion of teaching period: written or oral (weighting 100%)