Analyzing coordination preferences of Mg2+ complexes: insights from computational and database study

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 .…”

Possible interactions between fused pyrazole derivative and magnesium ions - NMR experiments and theoretical calculations

“…[13][14][15][16][17][18][19][20][21][22] Investigations on these interactions have been carried out by a variety of analytical methods, including 1 H NMR spectroscopy. Noteworthy is the fact that NMR spectroscopy has found its use for the determination of interactions of some ligands with different chemical targets and allows to assess quantitatively these interactions if the equilibrium constants and changes in chemical shifts are taken into account.…”