TY - JOUR

T1 - Structure of hydration shell of calcium cation by NMR relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations

AU - Chizhik, Vladimir I.

AU - Egorov, Andrei V.

AU - Pavlova, Maria S.

AU - Egorova, Maria I.

AU - Donets, Aleksey V.

PY - 2016

Y1 - 2016

N2 - 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%).

AB - 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%).

KW - Hydration shells

KW - Calcium cation

KW - NMR relaxation

KW - Car-Parrinello molecular dynamics

KW - quantum-chemical calculations

UR - https://www.sciencedirect.com/science/article/abs/pii/S0167732216318220#!

M3 - Article

VL - 224

SP - 730

EP - 736

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

IS - Part A

ER -