Striking example of a contact chloride ion pair with bridging water molecules in the solid state

1992 ◽  
Vol 114 (12) ◽  
pp. 4945-4946 ◽  
Author(s):  
Edward F. Kleinman ◽  
Jon Bordner ◽  
Bradley J. Newhouse ◽  
Kurtis MacFerrin
Keyword(s):  
Solid State ◽  
Chloride Ion ◽  
Ion Pair ◽  
Water Molecules

One water to bind a chloride-chloride ion pair: isolation of discrete [Cl2(H2O)]2− in the solid state

2020 ◽  
Vol 49 (28) ◽  
pp. 9579-9582 ◽  
Author(s):  
Owen J. Curnow ◽  
Rathiga Senthooran
Keyword(s):  
Solid State ◽  
Chloride Ion ◽  
Ion Pair

Calculations suggest that at least two waters are required to form a chloride–chloride ion pair. In fact, only one is required.

scholarly journals Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory

2020 ◽  
Vol 92 (10) ◽  
pp. 1627-1641
Author(s):  
Guangguo Wang ◽  
Yongquan Zhou ◽  
He Lin ◽  
Zhuanfang Jing ◽  
Hongyan Liu ◽  
...  
Keyword(s):  
Sodium Acetate ◽  
Density Functional ◽  
Hydration Shell ◽  
Ion Pair ◽  
Water Molecules ◽  
Sodium Acetate Solution ◽  
Acetate Solution ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

AbstractThe structure of aq. sodium acetate solution (CH3COONa, NaOAc) was studied by X-ray scattering and density function theory (DFT). For the first hydrated layer of Na+, coordination number (CN) between Na+ and O(W, I) decreases from 5.02 ± 0.85 at 0.976 mol/L to 3.62 ± 1.21 at 4.453 mol/L. The hydration of carbonyl oxygen (OC) and hydroxyl oxygen (OOC) of CH3COO− were investigated separately and the OC shows a stronger hydration bonds comparing with OOC. With concentrations increasing, the hydration shell structures of CH3COO− are not affected by the presence of large number of ions, each CH3COO− group binds about 6.23 ± 2.01 to 7.35 ± 1.73 water molecules, which indicates a relatively strong interaction between CH3COO− and water molecules. The larger uncertainty of the CN of Na+ and OC(OOC) reflects the relative looseness of Na-OC and Na-OOC ion pairs in aq. NaOAc solutions, even at the highest concentration (4.453 mol/L), suggesting the lack of contact ion pair (CIP) formation. In aq. NaOAc solutions, the so called “structure breaking” property of Na+ and CH3COO− become effective only for the second hydration sphere of bulk water. The DFT calculations of CH3COONa (H2O)n=5–7 clusters suggest that the solvent-shared ion pair (SIP) structures appear at n = 6 and become dominant at n = 7, which is well consistent with the result from X-ray scattering.

scholarly journals Facile Preparation of Chloride-Conducting Membranes: First Step towards a Room-Temperature Solid-State Chloride-Ion Battery

ChemistryOpen ◽  
2016 ◽  
Vol 5 (6) ◽  
pp. 525-530 ◽  
Author(s):  
Fabienne Gschwind ◽  
Dominik Steinle ◽  
Daniel Sandbeck ◽  
Celine Schmidt ◽  
Elizabeth von Hauff
Keyword(s):  
Solid State ◽  
Room Temperature ◽  
Chloride Ion ◽  
Facile Preparation ◽  
Conducting Membranes

Evaluation of solid state of rice flours produced by different milling processes using ATR-FTIR spectroscopy

2021 ◽  
Author(s):  
Daitaro Ishikawa ◽  
Jiamin Yang ◽  
Chiaki Ichikawa ◽  
Tomoyuki Fujii
Keyword(s):  
Solid State ◽  
Ir Spectra ◽  
Ftir Spectroscopy ◽  
Water Activity ◽  
Rice Flour ◽  
Milling Process ◽  
Adsorption Properties ◽  
Water Molecules ◽  
Rice Flours ◽  
Changes Of State

ABSTRACT This study evaluated the influence of the milling process on solid state of rice flours according to water activity using ATR-FTIR. A band at 1740 cm−1 attributed to the C=O stretching of lipids was detected for crystalline samples, and it disappeared at a high aw range. The CH band at 2930 cm−1 of crystalline samples gradually shifted to a higher wavenumber with aw. This band of the α-formed and wet-milled samples shifted to higher wavenumbers above 0.8aw. A band due to OH stretching mode in the 3500-3000 cm−1 region did not shift with aw. The result obtained from IR spectra suggests that the parameter K calculated by Guggenheim–Anderson–de Boar model reflected not only the interaction between water molecules but also the changes of state in solids. Consequently, the results from this study provide insights about the adsorption properties of nonideal solids such as rice flour.

Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions

2019 ◽  
Vol 75 (1) ◽  
pp. 1-7
Author(s):  
Vinicius Oliveira Araujo ◽  
Bárbara Tirloni ◽  
Lívia Streit ◽  
Vânia Denise Schwade
Keyword(s):  
Solid State ◽  
Spectroscopic Characterization ◽  
Water Molecules ◽  
Keto Form ◽  
Chloride Dihydrate ◽  
Ir And Nmr Spectroscopy ◽  
Tautomeric Forms ◽  
Counter Ions ◽  
Salt Forms ◽  
Good Agreement

Semicarbazones can exist in two tautomeric forms. In the solid state, they are found in the keto form. This work presents the synthesis, structures and spectroscopic characterization (IR and NMR spectroscopy) of four such compounds, namely the neutral molecule 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide, C19H16N4O, (I), abbreviated as HBzPyS, and three different hydrated salts, namely the chloride dihydrate, C19H17N4O+·Cl−·2H2O, (II), the nitrate dihydrate, C19H17N4O+·NO3 −·2H2O, (III), and the thiocyanate 2.5-hydrate, C19H17N4O+·SCN−·2.5H2O, (IV), of 2-[phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium, abbreviated as [H2BzPyS]+·X −·nH2O, with X = Cl− and n = 2 for (II), X = NO3 − and n = 2 for (III), and X = SCN− and n = 2.5 for (IV), showing the influence of the anionic form in the intermolecular interactions. Water molecules and counter-ions (chloride or nitrate) are involved in the formation of a two-dimensional arrangement by the establishment of hydrogen bonds with the N—H groups of the cation, stabilizing the E isomers in the solid state. The neutral HBzPyS molecule crystallized as the E isomer due to the existence of weak π–π interactions between pairs of molecules. The calculated IR spectrum of the hydrated [H2BzPyS]+ cation is in good agreement with the experimental results.

Ion Pair Recognition of Quaternary Ammonium and Iminium Salts by Uranyl−Salophen Compounds in Solution and in the Solid State

2007 ◽  
Vol 129 (12) ◽  
pp. 3641-3648 ◽  
Author(s):  
Massimo Cametti ◽  
Maija Nissinen ◽  
Antonella Dalla Cort ◽  
Luigi Mandolini ◽  
Kari Rissanen
Keyword(s):  
Solid State ◽  
Quaternary Ammonium ◽  
Ion Pair ◽  
Iminium Salts

Diffusion study of chloride and binding of water in concrete pore by molecular dynamics simulation using LAMMPS

2021 ◽  
Vol 12 (3) ◽  
pp. 88
Author(s):  
Md. Shafiqul Islam ◽  
Sayem Ahmeed ◽  
Sumon Kumar Ghosh
Keyword(s):  
Diffusion Coefficient ◽  
Chloride Ion ◽  
System Size ◽  
Dynamics Simulation ◽  
Chloride Diffusion ◽  
Water Molecules ◽  
Chloride Diffusion Coefficient ◽  
Average Value ◽  
Temperature And Pressure ◽  
Different Characteristics

As for the communication between concrete and the particles, the surface shows Cl− shock and Na adsorption. With expanded particle focus, the solid adsorption capacity for Cl− is upgraded as a result of a detailed overview of the dynamic molecular simulation studies examining the chloride diffusion coefficient. Different characteristics of the diffusion process, including molecular models, system-size effects, temperature, and pressure conditions, and the type of protection, are discussed. This paper focus on Molecular Dynamic Simulation to determine the diffusion coefficient of chloride ion and water molecules in concrete. The diffusion coefficient for NaCl salt obtained 6.60178x10-10m2/s and the diffusion coefficient for CaCl2 salt obtained 7.29305x10-10m2/s. So, the average chloride diffusion coefficient 6.9475x10-10m2/s. Diffusion coefficient obtained from graph 5.562x10-10m2/s. Diffusion coefficients for water molecules for NaCl solution are 6.125x10-10m2/s, 6.85x10-10m2/s, 1.044x10-10m2/s, 8.525x10-10m2/s, 6.25x10-10m2/s. diffusion coefficient of water molecules in CaCl2 solution are 4.5x10-10m2/s, 6.725x10-10m2/s, 1.254x10-10m2/s, 7.725x10-10m2/s, 1.3x10-10m2/s. Average value obtained for water molecule diffusion are 4.545x10-10m2/s, 7.4062x10-10m2/s and 1.149x10-10m2/s. This diffusion of chloride effects the binding of water in concrete pore.

Solvation structure of a sodium chloride ion pair in water

1986 ◽  
Vol 108 (8) ◽  
pp. 1755-1761 ◽  
Author(s):  
Alan C. Belch ◽  
Max. Berkowitz ◽  
J. A. McCammon
Keyword(s):  
Sodium Chloride ◽  
Chloride Ion ◽  
Ion Pair ◽  
Solvation Structure

scholarly journals 5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one–tris(hydroxymethyl)ammonium chloride (2/1)

2013 ◽  
Vol 69 (12) ◽  
pp. o1766-o1767 ◽  
Author(s):  
C. A. M. A. Huq ◽  
S. Fouzia ◽  
M. NizamMohideen
Keyword(s):  
Hydrogen Bonds ◽  
Ammonium Chloride ◽  
Three Dimensional ◽  
Chloride Ion ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Pyrimidine Derivative ◽  
Ion Pair ◽  
Framework Structure ◽  
Pyrimidine Derivatives

The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3+·Cl−, contains two independent molecules (AandB) of the title pyrimidine derivative and one ion-pair of tris(hydroxymethyl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2 (3)° in moleculeAand 85.7 (2)° in moleculeB. In the crystal, the pyrimidine derivatives are connected to each other by N—H...O hydrogen bonds, forming chains propagating along theb-axis direction. The chains are linkedviaO—H—Cl hydrogen bonds, forming corrugated sheets lying parallel to thebcplane. The sheets are linkedviaC—H...O hydrogen bonds, forming a three-dimensional framework. The tris(hydroxymethyl)ammonium chloride molecules are located in the cages of the framework. There are also further C—H...O hydrogen bonds and C—H...π interactions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris(hydroxymethyl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418 (8):0.582 (8) for the cation and 0.71 (4):0.29 (4) for the anion.

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