Abstract
AbstractSodium ion micro-solvated clusters, [Na(H2O) n]+, n = 1–7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequential water binding energy on Na+ obviously indicates that the influence of Na+ on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na+ is 5 and the hydration space (rNa-O) is 2.43 Å. The current study displays that all our simulations have an brilliant harmony with the diffraction result from X-ray scattering study. The vibration frequency of H2O solvent was also determined. This work is important for additional identification of the Na+(H2O)n clusters in aqueous medium.
Highlights
Micro-hydration studies of charged and neutral chemical ions and molecules are an important tool to interpret mechanisms, energetic, structural and spectroscopic properties of hydration at atomic levels
The previous tendency possibly appears due to H2O–H2O repulsion when the primary solvation shell is totally full of sodium ion adopting macroscopic solvent models like the polarized continuum10model (CPCM) at the DFT/ B3LYP/6-311+G(d,p) level of electronic structure theory does not change the geometrical parameters significantly
IR can support in defining the time of proton transmission from the s8o00lute molecule to (b) solvent water molecules, by and 1600 1400 the nαβ is d1e20t0ermined by the coordination th(ae) integration of number which the Radial distribution function (RDF) [25], gαβ can be (r) with r1e0s0p0 ect to r as Intensity the occur6r0e0nce of aqueous proton creating new peaks in the IR 4b0a0 nd
Summary
Micro-hydration studies of charged and neutral chemical ions and molecules are an important tool to interpret mechanisms, energetic, structural and spectroscopic properties of hydration at atomic levels. The interaction between solute and surrounding solvent molecules is interpreted on the basis of information obtained about the structural properties of these hydrated clusters.
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