Theoretical aspects of the enhancement of metal binding affinity by intramolecular hydrogen bonding and modulating pKa valuesElectronic supplementary information (ESI) available: Tables of the comparison of the calculated and experimental minimum bond lengths available in two of the studied complexes, selected bond lengths for different studied complexes, NBO charges for different metals in AL3 complexes, dissociation energies (ΔE), enthalpies (ΔH) and free energies (ΔG) of the studied metal cat

• Main Authors: Motahari, Ahmad, Fattahi, Alireza
• Format: Journal Article
• Language: English
• Published: 04.12.2017

Polyols were used as model ligands for Mg 2+ , Ca 2+ , and Zn 2+ complexes to study the role of the hydrogen bond network on the metal binding affinity and modulation of successive p K a values using density functional theory. The results confirm that the acidity of polyols dramatically increases up...