Hydration of Mg++: a quantum DFT and ab initio HF study

Adrian-Scotto, Martine; Mallet, G.; Vasilescu, D.

doi:10.1016/j.theochem.2005.02.006

Cited by 59 publications

(35 citation statements)

References 30 publications

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“…The polarizability of water is assigned to its oxygen with the principal component values α xx = 1.408, α yy = 1.497, and α zz = 1.417 Å 3 with the water molecule assumed to be in the yz-plane. 21 The polarizability of lysozyme is calculated from its atomic polarizabilities according to the Thole formalism. [22][23][24] It involves the dipole-dipole interactions between the atomic induced dipoles such that the resulting polarizability of the solute is calculated by inverting the matrix of binary interactions of the induced dipoles at each instantaneous configuration of the system (see the supplementary material 19 ).…”

Section: Polarizability Responsementioning

confidence: 99%

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Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not

Martin

Matyushov

2014

The Journal of Chemical Physics

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Water interfacing hydrated proteins carry properties distinct from those of the bulk and is often described as a separate entity, a "biological water." We address here the question of which dynamical and structural properties of hydration water deserve this distinction. The study focuses on different aspects of the density and orientational fluctuations of hydration water and the ability to separate them experimentally by combining depolarized light scattering with dielectric spectroscopy. We show that the dynamics of the density fluctuations of the hydration shells reflect the coupled dynamics of the solute and solvent and do not require a special distinction as "biological water." The orientations of shell water molecules carry dramatically different physics and do require a separation into a sub-ensemble. Depending on the property considered, the perturbation of water's orientational structure induced by the protein propagates 3-5 hydration shells into the bulk at normal temperature.

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Section: Polarizability Responsementioning

confidence: 99%

“…The principle-axes polarizability of water is: α xx = 1.408, α yy = 1.497, and α zz = 1.417 Å 3 with the water molecule placed in the yz-plane 21. …”

mentioning

confidence: 99%

Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not

Martin

Matyushov

2014

The Journal of Chemical Physics

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“…[2] Magnesium has recently received particular attention due to its divalent character, [4,5] and particularly the gas-phase chemistry of [MgA C H T U N G T R E N N U N G (H 2 O) n ] 2 + dications has been studied in quite some detail by theory and experiment. [7][8][9][10][11][12][13][14][15] for large values of n. [16,17] Further, magnesium ions have been discussed in the context of the possible formation of contact ion pairs in aqueous solution. [18][19][20] Nitrate is of particular interest as a counterion, because it can either bind as a mono or bidentate ligand, but as a weakly coordinating anion, it may also promote the formation of ion pairs in solution.…”

Section: A C H T U N G T R E N N U N G (H 2 O) N ]mentioning

confidence: 99%

Micro‐Hydration of the MgNO₃⁺ Cation in the Gas Phase

et al. 2007

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Coordination complexes of the magnesium nitrate cation with water [MgNO(3)(H(2)O)(n)](+) up to n=7 are investigated by experiment and theory. The fragmentation patterns of [MgNO(3)(H(2)O)(n)](+) clusters generated via electrospray ionization indicate a considerable change in stability between n=3 and 4. Further, ion-molecule reactions of mass-selected [MgNO(3)(H(2)O)(n)](+) cations with D(2)O reveal the occurrence of consecutive replacement of water ligands by heavy water, and in this respect the complexes with n=4 and 5 are somewhat more reactive than their smaller homologs with n=1-3 as well as the larger clusters with n=6 and 7. For the latter two ions, the theory suggests the existence of isomers, such as complexes with monodentate nitrato ligands as well as solvent-separated ion pairs with a common solvation shell. The reactions observed and the ion thermochemistry are discussed in the context of ab initio calculations, which also reveal the structures of the various hydrated cation complexes.

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“…Over the year, quantum mechanical simulations have been widely used to characterize ions hydration in water, without counter-ion [17][18][19][20]. For example, Loeffler et al [21] discussed in details the hydration structure of Li + .…”

Section: Introductionmentioning

confidence: 99%

Investigation of ions hydration using molecular modeling

Teychené

Balmann

Maron

et al. 2019

Journal of Molecular Liquids

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Ion hydration phenomena are of great interest in the fields of physics, chemistry, biology, geochemistry and environment. However, few studies using identical calculation methods to characterize the hydration properties of ions in water and in electrolytic systems are available. Hence, it is difficult to compare the hydration properties of ions when they come from different methods. The objective of this work is, therefore, to use a unique approach to compare the hydration properties of ions in pure water and in presence of counter-ion using a quantum mechanical method, the Density Functional Theory (DFT). For this purpose, a methodology based on the decomposition of the system's energy is described and implemented in this study. In the first part, quantum mechanics calculations are used to determine the hydration properties of ions, without counter-ion, in presence of water molecules. In the second part, the hydration characteristics of solutes in systems containing ions, counter-ions and water molecules are studied. Results show that the presence of an anion (Cl − or SO 4 2−) does not cause structural and energetic changes in the cation first hydration layer (Li + , Na + , K + , Mg 2+ , Ca 2+). Conversely, the anion first hydration layer depends on the cation of the system.

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Hydration of Mg++: a quantum DFT and ab initio HF study

Cited by 59 publications

References 30 publications

Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not

Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not

Micro‐Hydration of the MgNO₃⁺ Cation in the Gas Phase

Investigation of ions hydration using molecular modeling

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Hydration of Mg++: a quantum DFT and ab initio HF study

Cited by 59 publications

References 30 publications

Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not

Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not

Micro‐Hydration of the MgNO3+ Cation in the Gas Phase

Investigation of ions hydration using molecular modeling

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Micro‐Hydration of the MgNO₃⁺ Cation in the Gas Phase