What is it about?
Here we report on the DFT study of two uranyl–salen receptors, which differ for the presence of two tert-butyl groups on the salen moiety, that have shown excellent enantioselective discrimination toward selected a-amino acid derivatives. Moreover, to clarify the high enantioselectivity values achieved by these uranyl–salen receptors, we combined titration and DOSY NMR data with DFT calculations on these complexes.
Featured Image
Why is it important?
Our results suggest that the counterion of the amino acid plays a crucial role in the enantioselective recognition: we found that a host–guest system with a high density of atoms, due to the close proximity of the sterically encumbered n-Bu4N+ cation to the uranyl-aminoacid complex, is essential for an efficient enantiodiscrimination
Perspectives
DFT calculations suggest that a crucial role for the enantiodiscrimination can be ascribed to the allocation and stabilization of the TBA cation whose contribute is mainly due to short range interactions (SRI) and estimated as a sort of density of bond-order
Dr Giuseppe Trusso Sfrazzetto
University of Catania
Read the Original
This page is a summary of: A DFT study on the recognition of α-amino acid derivatives by chiral uranyl–salen, Computational and Theoretical Chemistry, September 2015, Elsevier,
DOI: 10.1016/j.comptc.2015.06.007.
You can read the full text:
Resources
Contributors
The following have contributed to this page
