The Organic Spectroscopy group performs fundamental research on the conformational analysis of organic molecules.
The conformational processes of organic molecules can be observed by Dynamic Nuclear Magnetic Resonance (D-NMR), and modelled by DFT calculations.
When the rotational barriers are very high and atropisomers are generated, they can be resolved using chiral HPLC columns. The development of novel compounds with axial chirality has become an interesting research field for the development of enantiopure molecules and drugs lacking canonical stereogenic carbons. Atropisomers due to C-C, C-N and C-B bonds have been studied.
Determination of relative configuration is done by means of NMR spectroscopy: 1H-NMR, 13C-NMR, NOESY and bidimensional experiments.
DFT and TD-DFT calculations associated with chiro-optical methods (ECD and VCD) can provide the absolute configuration of organic molecules when the X-Ray anomalous dispersion method is not applicable. DFT and TD-DFT calculations can also be used to predict fluorescence of organic molecules.