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• W3113181616 endingPage "224303" @default.
• W3113181616 startingPage "224303" @default.
• W3113181616 abstract "Hydrated calcium ion clusters have received considerable attention due to their essential role in biological processes such as bone development, hormone regulation, blood coagulation, and neuronal signaling. To better understand the biological role of the cation, the interactions between the Ca2+ ions and water molecules have been frequently investigated. However, a quantitative measure for the intrinsic Ca—O (ion–solvent) and intermolecular hydrogen bond (solvent–solvent) interactions has been missing so far. Here, we report a topological electron density analysis and a natural population analysis to analyze the nature of these interactions for a set of 14 hydrated calcium clusters via local mode stretching force constants obtained at the ωB97X-D/6-311++G(d,p) level of theory. The results revealed that the strength of inner Ca—O interactions for Ca(H2O)n2+ (n = 1–8) clusters correlates with the electron density. The application of a second hydration shell to Ca(H2O)n2+ (n = 6–8) clusters resulted in stronger Ca—O interactions where a larger electron charge transfer between lp(O) of the first hydration shell and the lower valence of Ca prevailed. The strength of the intermolecular hydrogen bonds, formed between the first and second hydration shells, became stronger when the charge transfers between hydrogen bond (HB) donors and HB acceptors were enhanced. From the local mode stretching force constants of implicitly and explicitly solvated Ca2+, we found the six-coordinated cluster to possess the strongest stabilizations, and these results prove that the intrinsic bond strength measures for Ca—O and hydrogen bond interactions form new effective tools to predict the coordination number for the hydrated calcium ion clusters." @default.
• W3113181616 created "2020-12-21" @default.
• W3113181616 creator A5002315656 @default.
• W3113181616 creator A5013879047 @default.
• W3113181616 creator A5039230078 @default.
• W3113181616 creator A5049447118 @default.
• W3113181616 creator A5066360588 @default.
• W3113181616 date "2020-12-14" @default.
• W3113181616 modified "2023-10-12" @default.
• W3113181616 title "Local vibrational mode analysis of ion–solvent and solvent–solvent interactions for hydrated Ca²⁺ clusters" @default.
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• W3113181616 doi "https://doi.org/10.1063/5.0034765" @default.
• W3113181616 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33317306" @default.
• W3113181616 hasPublicationYear "2020" @default.
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