Characteristics of CO32−–water hydrogen bonds in aqueous solution: insights from HF/MM and B3LYP/MM MD simulations

2011 ◽  
Vol 13 (37) ◽  
pp. 16851 ◽  
Author(s):  
Anan Tongraar ◽  
Pathumwadee Yotmanee ◽  
Apirak Payaka
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Md Simulations ◽  
Water Hydrogen

Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution

2005 ◽  
Vol 403 (4-6) ◽  
pp. 314-319 ◽  
Author(s):  
Anan Tongraar ◽  
Bernd Michael Rode
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Water Hydrogen

Combined QM/MM MD Study of HCOO−−Water Hydrogen Bonds in Aqueous Solution

2009 ◽  
Vol 113 (13) ◽  
pp. 3291-3298 ◽  
Author(s):  
Apirak Payaka ◽  
Anan Tongraar ◽  
Bernd Michael Rode
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Water Hydrogen

QM/MM Dynamics of CH3COO−−Water Hydrogen Bonds in Aqueous Solution

2010 ◽  
Vol 114 (38) ◽  
pp. 10443-10453 ◽  
Author(s):  
Apirak Payaka ◽  
Anan Tongraar ◽  
Bernd Michael Rode
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Water Hydrogen

scholarly journals Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1384-1387
Author(s):  
Marwen Chouri ◽  
Habib Boughzala
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Molar Ratio ◽  
Water Molecules ◽  
Site Symmetry ◽  
Two Dimensional ◽  
Slow Evaporation ◽  
Solution Ph

The title compound bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was obtained by slow evaporation at room temperature of a hydrochloric aqueous solution (pH = 1) containing bismuth(III) nitrate and 1,4-diazabicyclo[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10]4−bioctahedra (site symmetry -1) separated by layers of organic 1,4-diazoniabicyclo[2.2.2]octane dications [(DABCOH2)2+] and water molecules. O—H...Cl, N—H...O and N—H...Cl hydrogen bonds lead to additional cohesion of the structure.

scholarly journals Succinic acid in aqueous solution: connecting microscopic surface composition and macroscopic surface tension

2014 ◽  
Vol 16 (39) ◽  
pp. 21486-21495 ◽  
Author(s):  
Josephina Werner ◽  
Jan Julin ◽  
Maryam Dalirian ◽  
Nønne L. Prisle ◽  
Gunnar Öhrwall ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Surface Tension ◽  
Succinic Acid ◽  
Photoelectron Spectroscopy ◽  
Surface Composition ◽  
Md Simulations ◽  
Vapor Interface ◽  
X Ray ◽  
Ph Values ◽  
Microscopic Surface

The water–vapor interface of aqueous solutions of succinic acid, where pH values and bulk concentrations were varied, has been studied using surface sensitive X-ray photoelectron spectroscopy (XPS) and molecular dynamics (MD) simulations.

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