Molecular modelling
Molecular modeling explained us model of structure or behaviour of compounds. They used computational techniques and theoretical methods.
Important for us was explained diastereoselective ortho-lithiations, which is one of the reaction, we used for the preparation of chiral ferrocene. Diastereoselections of these lithiations are explained only by simple steric models. However calculations can in all examples predict the formation of the experimentally obtained major diastereoisomer. [see Org. Biomol. Chem. 2014, 12, 132-140.]
Important for us was explained diastereoselective ortho-lithiations, which is one of the reaction, we used for the preparation of chiral ferrocene. Diastereoselections of these lithiations are explained only by simple steric models. However calculations can in all examples predict the formation of the experimentally obtained major diastereoisomer. [see Org. Biomol. Chem. 2014, 12, 132-140.]
Computational techniques was used for calculate ECD spectra. Comparison of theoretical and experimental ECD of derivates we know determinated configuration. [see RSC Adv. 2015, 5, 12890-12893.]
Quantum chemical calculations helped us to devise a transition state model, which explains the observed stereochemical course of the addition. [see Org. Biomol. Chem. 2013, 11, 7705-7711.]