Abstract
In the present work, we perform a theoretical study to understand the chiral recognition process of polysaccharide-derived stationary phases with two β-blocker drugs: atenolol and carvedilol. According to the main results, the structural and thermodynamic parameters obtained by DFT calculations pointed out the chiral discrimination, as well as the enantiomeric elution order of both β-blockers, thus explaining at the molecular level the HPLC experimental data previously obtained. Finally, the relative stability of distinct diastereoisomeric complexes was explained by the hydrogen bonds and π-π stacking interactions formed between β-blockers enantiomers and their respective chiral selectors.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
