Structure of hydration shell of calcium cation by NMR relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations

Research output

5 Citations (Scopus)

Abstract

It is shown on the basis of the data of three complementary methods (NMR-relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations) that the environment of the cation Ca2 + in aqueous solutions consists of two layers with different molecular mobility: the number of water molecules in the first hydration shell is n1 = 6, and for the second hydration shell n2 = 12. The obtained n1 and n2 values were slightly rounded up to the nearest integer values to make the model more clear-cut (it is significant that the required changes were considerably < 5%).
Original languageEnglish
Pages (from-to)730-736
JournalJournal of Molecular Liquids
Volume224
Issue numberPart A
Publication statusPublished - 2016

Fingerprint Dive into the research topics of 'Structure of hydration shell of calcium cation by NMR relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations'. Together they form a unique fingerprint.

  • Cite this