Spectroscopic methods in analytical chemistry 0600-S1-SP/W-MSCA

Lecture:
• characteristics of electromagnetic radiation.
• basic types of molecular spectroscopy.
• Jablonski diagram.
• symmetry of molecules and determination of point groups.
• basic concepts of group theory.
• probability of transitions and selection rules in spectroscopy.
• vector model of the atom and the determination of terms for pn and dn configurations.
• energy alignment of terms and their degeneration.
• splitting of terms of octahedral symmetry and structure Tanabe-Sugano diagrams.
• interpretation of the electronic spectra of coordination compounds.
• symmetry of molecular orbitals in simple organic molecules.
• electronic configurations and symmetry of the ground state and excited states.
• knowledge of the symmetry of the electric dipole operator and the symmetry of the excited state.
• registration causes band gaps in the spectrum.
• physical basics of nuclear magnetic resonance (resonances of the magnetic nuclei, the phenomenon of relaxation).
• 1H NMR spectroscopy (basic concepts, chemical shift and factors influencing its size and value changes, the use of chemical shifts for the interpretation of 1H NMR spectra).
• 13C nuclear magnetic resonance spectroscopy (factors affecting the chemical shift spectrum).
• introduction to 15N NMR spectroscopy (examples of application of spectroscopy to solve structural problems).
• the theoretical basis of vibrational spectroscopy.
• the use of infrared spectroscopy in analytical chemistry.
• comparing the suitability of different spectroscopic methods.
• mass spectrometry

Laboratory:
• description of the point group for simple inorganic and organic molecules
• the symmetry operations for NH3 molecule.
• classification of the operation for classes
• character tables of the most important point groups e.g.C2v, C3v, D.
• study of the molecules structures on the basis the IR and Raman spectra
• the modifications in the oscillation spectra resulted in the lowering of the symmetry molecules.
• applying of the theory group to theoretical determination of the oscillation spectra of the molecules
• interpretation of the oscillation spectra – basic range in the oscillation spectrum, vibrations of the characteristic functional groups in basic classes of organic compounds, character tables, determination of the compound type and its structure on the basis the analysis of the oscillation spectra – different classes.
• to get used to construction and the way of working on the IR spectrometer. Registration the spectra of the selected compounds e.g. alcohols, carboxylic acids, aromatic compounds (for liquid and solid samples) in the IR range in the KBr, polyethylene or nujol medium. The interpretation of the registered spectra.
• getting acquainted with the construction and operation of the UV-Vis spectrophotometer. Recording of electronic spectra of selected organic and inorganic compounds in the UV-Vis range. Interpretation of electron spectra of registered compounds.
• electron states and the selection rules for electronic transitions in the choosen molecules.
• study of the fluorescent properties of compounds. Recording of fluorescence spectra of selected compounds and interpretation of results.
• interpretation of 1H NMR and 13C NMR spectra.
• determination of spin-spin systems and predict the shape of the spectrum.
• the proposed structure of chemical compounds on the basis of 1H and 13C NMR spectra.
• interpretation of simple 2D NMR spectra.
• introduction to mass spectrometry - (molecular ion, ion basic building mass spectrometer, a magnetic analyzer).
• the introduction to mass spectrometry – (the molecular ion, the base ion, the scheme of mass spectrometer, the magnetic sector).
• the interpretation of basic mass spectra registered using the electron impact ionization technique (EI MS) – the fragmentation process.
• the simulation of isotope patterns.
• network tools for the mass spectra interpretation (Spectroscopic Tools, NIST, SDBS).
• other ionization techniques – selected spectra analysis.
• mass spectrometry applications.