Dynamics of Halide Ion−Water Hydrogen Bonds in Aqueous Solutions:  Dependence on Ion Size and Temperature

2006 ◽  
Vol 110 (19) ◽  
pp. 9674-9680 ◽  
Author(s):  
Snehasis Chowdhuri ◽  
Amalendu Chandra
Keyword(s):  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Ion Size ◽  
Water Hydrogen

Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds

2005 ◽  
Author(s):  
Pavel E. Kuznetsov ◽  
Svetlana M. Rogacheva ◽  
Era B. Popyhova ◽  
Zoya A. Simonova ◽  
Timophey E. Pylaev
Keyword(s):  
Computer Simulation ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Chemical Compounds ◽  
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

scholarly journals SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

2021 ◽  
pp. 30-33
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Gaseous Medium ◽  
Water Molecules ◽  
Structural Reorganization ◽  
Intermolecular Hydrogen Bonds ◽  
Method Of Molecular Dynamics ◽  
Combined Use ◽  
Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

On the Origin of the Red Color of Aqueous-Solutions of 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone (ddq). Crystal Structure of the Ammonium Salt of 2-Cyano-5,6-Dichloro-3-Hydroxy-1,4-Benzoquinone

1987 ◽  
Vol 40 (3) ◽  
pp. 625 ◽  
Author(s):  
HD Becker ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Single Crystal ◽  
Ammonium Salt ◽  
Structure Determination ◽  
Aqueous Ethanol ◽  
X Ray ◽  
Red Color ◽  
Hydrolysis Of

Hydrolysis of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone in aqueous ethanol gives the deep-red coloured ammonium salt of a monocyano-dichloro-monohydroxy-benzoquinone which crystallizes in the tetragonal space group I41 /a, a 20.832(5), c 8.618(2) �, Z 16. Single-crystal X-ray structure determination (R 0.036 for 1185 'observed' reflections) show the presence of ammonium cations forming hydrogen bonds in the lattice alternatingly with the tautomeric anion of 2-cyano-5,6-dichloro-3-hydroxy-1,4-benzoquinone and 3-cyano-5,6-dichloro-4-hydroxy-1,2-benzoquinone.

Addukte von Alkalimetallhexacyanoferraten mit Hexamethylentetramin: Die Kristallstrukturen von Na3[Fe(CN)6] · 2C6H12N4 · 5H20 und K3[Fe(CN)6] · 2C6H12N4 · 4H2O

1988 ◽  
Vol 43 (9) ◽  
pp. 1161-1166 ◽  
Author(s):  
Hans-Jürgen Meyer ◽  
Joachim Pickardt
Keyword(s):  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Single Crystals ◽  
Three Dimensions ◽  
Water Molecules ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
Sodium And Potassium ◽  
Coordination Water

Abstract By diffusion of methanolic solutions of hexamethylenetetramine into aqueous solutions of hexacyanoferrates(III) of sodium and potassium, resp., single crystals of the adducts were ob­tained. Na3[Fe(CN)6] · 2C6H12N4-5H2O, orthorhombic, space group Pca21. Z = 4, a = 14.122(4). b = 14.380(4), c = 14.381(4) Å, 3153 reflections, R = 0.044. K3[Fe(CN)6]•2C6H12N4-4H2O, triclinic, space group P1̄, Z = 4, a = 14.125(4), b = 17.808(4), c =14.116(4) Å, α = 114.14(5), β = 94.91(4), γ = 108.36(5)°. 5550 reflections, R = 0.042. Both structures may be regarded as Elpasolite-Iike arrangements of [Fe(CN)6]3- ions, C6H12N4 molecules and [M2(OH2)x]3+ units (M = Na, K; x = 5, 4), linked together unsymmetrically by M-N contacts of metal ions and nitrogen atoms with mean distances of Na-NHMT = 264 pm. Na-NCYan = 243 pm, K-NHMT = 293 pm and K-Ncyan = 290 pm. Stabilization of the crystal structures is obtained by N---H-O hydrogen bonds of coordination water molecules in three dimensions.

Die Kristallstruktur von 2,4-Diaminovinamidinium-bis-tetrachloroferrat(III), (C9H16N4) [FeCl4]2 / The Crystal Structure of 2,4-Diaminovinamidinium Bis-tetrachloroferrate(III), (C9H16N4)[FeCl4]

1996 ◽  
Vol 51 (8) ◽  
pp. 1137-1140 ◽  
Author(s):  
Michael Feist ◽  
Sergej Trojanov ◽  
Erhard Kemnitz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Room Temperature ◽  
Orthorhombic Space Group ◽  
Interatomic Distances ◽  
Space Group

(davaH2)[FeCl4]2 crystallizes at room temperature from aqueous solutions of 2,4-diaminovinamidinium hydrochloride, (davaH)Cl, and FeCl3 in 3M HCl in the orthorhombic space group Pca21 with a=14.108(3), b = 16.502(3), c = 18.919(4) Å, Z=8. The structure consists of diprotonated tricyclic (davaH2)2+ cations and slightly distorted tetrahedral [FeCl4]- anions. The cations are bent around the central heptacycle forming boat-like units. One of the two independent cations is disordered between two positions. Some interatomic distances N···Cl are interpreted in terms of N-H···Cl hydrogen bonds.

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