Hydration of copper(II) amino acids complexes. Issue 14 (28th December 2017)

• Record Type: Journal Article
• Authors: Bukharov, Mikhail S.; Shtyrlin, Valery G.; Gilyazetdinov, Edward M.; Serov, Nikita Yu.; Madzhidov, Timur I.
• Is Part Of: Journal of computational chemistry. Volume 39:Issue 14(2018)
• Page Start: 821
• Page End: 826
• Publication Date: 2017-12-28
• Subjects: copper(II) -- amino acids -- pentacoordination -- MD simulation -- DFT -- hydration; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25154
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : Hydration of the copper(II) bis ‐complexes with glycine, serine, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper(II) and water molecules in the 1st and 2nd coordination shells, the average number of water molecules and their mean residence times in the hydration shells were calculated. Good agreement was observed between the values obtained and those found by DFT and NMR relaxation methods. Influence of the functional groups of the ligands and the cis – trans isomerism of the complexes on the structural and dynamical parameters of the hydration shells was displayed and explained. Analysis of the MD trajectories reveals the competition for a copper(II) axial position between water molecules or water molecules and the functional chain groups of the ligands and confirms the suggestion on the pentacoordination of copper(II) in such complexes. MD simulations show that only one axial position of Cu(II) is basically occupied at each time step while in average the coordination number more than 5 is observed. © 2017 Wiley Periodicals, Inc. Abstract : MD simulations with DFT computations of the copper(II) bis ‐complexes with amino acids were performed. The Cu(II)‐Owater radial distribution functions, the mean residence times of the water molecules in water shells and the distances between them and Cu(II) have been calculated. The influence of functional groups of the ligands and cis – trans isomerism of the complexes on the structural and dynamical parameters of hydration shells has been revealed and explained in details. The results confirmed the pentacoordination of copper(II) in the solutions.