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

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

8 Цитирования (Scopus)

Аннотация

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%).
Язык оригиналаанглийский
Страницы (с-по)730-736
ЖурналJournal of Molecular Liquids
Том224
Номер выпускаPart A
СостояниеОпубликовано - 2016

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