2009/10/02 by F. V. Grigoriev, Grigoriev, F. V., A. Yu. Golovacheva +7
Chemistry · #Analytical Chemistry and Chromatography #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #Free Radicals and Antioxidants
paper · pdf · doi:10.48550/arxiv.0910.0357
openalex publication_date 2009/10/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A new method allowing calculation of the stability of chelate complexes with Mg2+ ion in water have been developed. The method is based on two-stage scheme for the complex formation. The first stage is the ligand transfer from an arbitrary point of the solution to the second solvation shell of the Mg2+ ion. At this stage the ligand is considered as a charged or neutral rigid body. The second stage takes into account disruption of coordinate bonds between Mg2+ and water molecules from the first solvation shell and formation of the bonds between the ligand and the Mg2+ ion. This effect is considered using the quantum chemical modeling. It has been revealed that the main contribution to the free energy of the complex formation is caused by the disruption/formation of the coordinate bonds between Mg2+, water molecules and the ligand. Another important contribution to the complex formation energy is change of electrostatic interactions in water solvent upon the ligand binding with Mg2+ ion. For all complexes under investigation the reasonable (in frame of 2 kcal/mol) agreement between calculated and experimental values are achieved.