Syllabus
1. Adaptation of main theoretical and computational methods for spectroscopic simulations.
2. Demonstrations of graphical and computational software (molecular builders, geometry optimization, calculation of spectroscopic properties).
3. Molecular structure and flexibility, their spectroscopic evidence, limitations of classical mechanics (force fields, harmonic approximations, combined quantum and classical methods).
4. Electromagnetic molecular properties and spectral parameters (shielding, light absorption and scattering, Raman, Maxwell equations, multipolar expansion, partial charges).
5. NMR variables and their computations (chemical shift, nuclear Overhauser effect, spin-spin coupling, EPR, correlation with the structure)
6. Derivation of the molecular structure from the spectroscopic parameters.
7. Classification of the light scattering, light-molecular interactions, overview of experimental techniques (Raman, ir, uv-vis).
8. Molecular chirality and molecular optical activity (vibrational and electronic circular dichroism, Raman optical activity).
9. Examples of peptide and nucleic acids secondary structure analysis with the aid of low-resolution spectroscopies.
10. Quantization of the electromagnetic field, relativistic and further theoretical aspects of simulations of the electromagnetic molecular properties, one- and two photon spectroscopies.
Annotation
The lecture with practical seminars should provide deeper knowledge of contemporary methods of the nuclear magnetic resonance, vibrational and electronic spectroscopies. Apart of the theoretical background applications in organic chemistry and structural biology will be presented; for example and opportunity will be given to the students to verify correlation between the experimental spectra and molecular structure and flexibility.