First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination

Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study

“…[33] The structural and energetic comparison of hydrogen bonded clusters of water, acetamide and formamide molecules by our group revealed significant cooperativity of hydrogen bonding. [42,43] Lim and coworker have studied the coordination number of alkali and alkaline earth metal ions with water and found that for the alkali metal ions the preferred coordination number is 4 whereas for the alkaline earth metal ions it increases with the size of the ions. [35][36][37][38][39] There are several experimental and theoretical studies present in the literature in regard to metal ion and NH 3 , H 2 O, and C 6 H 6 complexes, which were of great help in understanding our study.…”

“…[41] The coordination preferences of Na 1 and Mg 21 and their occurrence in protein has been exhaustively studied by our group. [42,43] Lim and coworker have studied the coordination number of alkali and alkaline earth metal ions with water and found that for the alkali metal ions the preferred coordination number is 4 whereas for the alkaline earth metal ions it increases with the size of the ions. [44] Through high level calculations Bock and coworkers have proposed that though the bonding of water molecule is electrostatic in nature but more complicated than a simple interaction between point charge and water dipole.…”

Modulation of hydrogen bonding upon ion binding: Insights into cooperativity

“…Some theoretical studies also investigate how different ions interact with water and other hydrogen bonded systems . Metal ion solvation and the predominantly electrostatic nature of interaction between charged species and a polar molecular solvent like water has been thoroughly investigated using both experimental and computational studies . X‐ray Raman scattering spectroscopy and small angle X‐ray scattering of aqueous solutions of NaCl, MgCl 2 , and AlCl 3 reveal how Mg 2+ and Al 3+ ions cause the formation of short and strong hydrogen bonds between the surrounding water molecules .…”

“…X‐ray Raman scattering spectroscopy and small angle X‐ray scattering of aqueous solutions of NaCl, MgCl 2 , and AlCl 3 reveal how Mg 2+ and Al 3+ ions cause the formation of short and strong hydrogen bonds between the surrounding water molecules . Theoretical studies on solvation of Na + and Mg 2+ ions with increasing number of water molecules ( n = 1–20) in first, second, and higher coordination shells and their coordination preferences suggest that structures having hydrogen bonding networks in the surrounding water molecules tend to exhibit higher stability . Caleman et al have performed atomistic simulations of ion solvation in water to explain the surface preference of halides and concur that the source of the bulk surface preference is indeed different for different ions .…”

Competition for water between protein (from Haloferax mediterranei) and cations $$\hbox {Na}^+$$ Na + and $$\hbox {K}^+$$ K + : a quantum approach to problem

“…Some are theoretical and were made by molecular dynamics and ab initio calculations, and others are experimental [3,[10][11][12][13][14][15][16][17][18][19]. These papers have reported that the hydration shell for sodium has fewer water molecules than that for potassium, (the hydration number for sodium is 5 or 6 water molecules, with that for potassium having a probability distribution ranging from 5 to 10), but that the energy of the ion-water interactions are stronger with sodium.…”