Research output: Contribution to journal › Article › peer-review
Structure of hydration shell of calcium cation by NMR relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations. / Chizhik, Vladimir I.; Egorov, Andrei V.; Pavlova, Maria S.; Egorova, Maria I.; Donets, Aleksey V.
In: Journal of Molecular Liquids, Vol. 224, No. Part A, 2016, p. 730-736.Research output: Contribution to journal › Article › peer-review
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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 -
ID: 7654696