scholarly journals Crystal structures of three halide salts of L-asparagine: an isostructural series

2018 ◽  
Vol 74 (11) ◽  
pp. 1619-1623 ◽  
Author(s):  
Lygia S. de Moraes ◽  
Alan R. Kennedy ◽  
Charlie R. Logan
Keyword(s):  
Hydrogen Bonds ◽  
Acid Amide ◽  
Water Molecules ◽  
Halide Ions ◽  
Carboxylic Acid Amide ◽  
Torsion Angles ◽  
Halide Salt ◽  
Halide Salts ◽  
Salt Forms ◽  
Chloride Monohydrate

The structures of three monohydrated halide salt forms of L-asparagine are presented, viz.L-asparaginium chloride monohydrate, C4H9N2O3 +·Cl−·H2O, (I), L-asparaginium bromide monohydrate, C4H9N2O3 +·Br−·H2O, (II), and L-asparaginium iodide monohydrate, C4H9N2O3 +·I−·H2O, (III). These form an isomorphous and isostructural series. The C—C—C—C backbone of the amino acid adopts a gauche conformation in each case [torsion angles for (I), (II) and (III) = −55.4 (2), −55.6 (5) and −58.3 (7)°, respectively]. Each cation features an intramolecular N—H...O hydrogen bond, which closes an S(6) ring. The extended structures feature chains of cations that propagate parallel to the b-axis direction. These are formed by carboxylic acid/amide complimentary O—H...O + N—H...O hydrogen bonds, which generate R 2 2(8) loops. These chains are linked by further hydrogen bonds mediated by the halide ions and water molecules to give a layered structure with cation and anion layers parallel to the ab plane. Compound (III) was refined as an inversion twin.

scholarly journals 2-Thioureido-1H-benzimidazol-3-ium chloride monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. o553-o553
Author(s):  
C. N. Sundaresan ◽  
Dheeraj Kumar Singh ◽  
Jagadeesh Babu Nanubolu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Water Molecules ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean ◽  
Chloride Monohydrate

In the title compound, C8H9N4S+·Cl−·H2O, the cation is approximately planar, with a dihedral angle of 7.71 (8)° between the mean planes of the benzoimidazole ring system and the thiourea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O—H...Cl, N—H...O, N—H...Cl and N—H...S hydrogen bonds into a three-dimensional network. π–π stacking is observed between the benzene and imidazole rings of neighbouring molecules, the centroid–centroid distance being 3.5774 (11) Å.

scholarly journals Effect of the THF molecules on the hydrate cavities formation with adding NaCL molecules into the modeling system

2021 ◽  
Vol 2057 (1) ◽  
pp. 012077
Author(s):  
Y Y Bozhko ◽  
R K Zhdanov ◽  
K V Getz ◽  
V R Belosludov
Keyword(s):  
Hydrogen Bonds ◽  
Guest Molecule ◽  
Hydrate Formation ◽  
Water Molecules ◽  
Torsion Angles ◽  
Simulated System ◽  
Thermodynamic Conditions ◽  
Different Temperatures ◽  
Molecular Dynamics Methods ◽  
Simulation Time

Abstract In this work, using molecular dynamics methods by Gromacs package we simulate the hydrate formation in systems containing THF, water, and NACL molecules at different thermodynamic conditions and concentration of THF molecules. The curves of the number of hydrogen bonds are obtained depending on the simulation time at different temperatures. The computer simulations results show that the hydrogen bonds between THF and water molecules are relatively weak, with a maximum number of two water molecules hydrogen bonded to THF, but THF can facilitate water molecules rearrangement to form a pentagonal or hexagonal planar ring that is the part of clathrate cavity. In addition, the THF molecule can significantly increase the likelihood to form clathrate cavities suitable for the second guest molecule. The effect of THF molecules concentration on the hydrate cavities formation with adding NaCL molecules into the modeling system is shown. In this work, data are obtained on the magnitude of torsion angles, the percentage of which increases depending on the simulation time, which allows concluding that labile large and small cavities of sII hydrates are formed. The increase in the THF molecules concentration is shown to lead to a decrease in the hydrogen bonds number of water molecules in the simulated system.

[N,N′-Bis(diphenylphosphino)pyridine-2,6-diamine-κ3 P,N 1,P′]chloropalladium(II) chloride monohydrate 1,2-dichloroethane solvate

2006 ◽  
Vol 62 (5) ◽  
pp. m1106-m1108 ◽  
Author(s):  
Julia Wiedermann ◽  
David Benito-Garagorri ◽  
Karl Kirchner ◽  
Kurt Mereiter
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Weak Interactions ◽  
Water Molecules ◽  
Square Planar ◽  
Chloride Monohydrate

The title compound, [PdCl(C29H25N3P2)]Cl·H2O·C2H4Cl2, contains a cationic pincer-type PNP complex with Pd in a square-planar coordination. The complexes form dimers which are π–π stacked via their pyridine rings and linked into chains via hydrogen bonds via four-membered rings of two chloride anions and two water molecules. Pairs of 1,2-dichloroethane molecules are entrapped in pockets of the structure and show weak interactions with palladium.

Solvated Ions in Water

2016 ◽  
Author(s):  
Bruce C. Bunker ◽  
William H. Casey
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecules ◽  
Halide Ions ◽  
Bulk Fluid ◽  
Undergraduate Chemistry ◽  
Dissolved Species ◽  
Solvated Ions ◽  
Oxygen Anions ◽  
Chemical Attributes ◽  
Ionic Clathrate Hydrates

In most undergraduate chemistry classes, students are taught to consider reactions in which cations and anions dissolved in water are depicted as isolated ions. For example, the magnesium ion is depicted as Mg2+, or at best Mg2+(aq). For anions, these descriptions may be adequate (if not accurate). However, for cations, these abbreviations almost always fail to describe the critical chemical attributes of the dissolved species. A much more meaningful description of Mg2+ dissolved in water is [Mg(H2O)6]2+, because Mg2+ in water does not behave like a bare Mg2+ ion, nor do the waters coordinated to the Mg2+ behave anything like water molecules in the bulk fluid. In many respects, the [Mg(H2O)6]2+ ion acts like a dissolved molecular species. In this chapter, we discuss the simple solvation of anions and cations as a prelude to exploring more complex reactions of soluble oxide precursors called hydrolysis products. The two key classes of water–oxide reactions introduced here are acid–base and ligand exchange. First, consider how simple anions modify the structure and properties of water. As discussed in Chapter 3, water is a dynamic and highly fluxional “oxide” containing transient rings and clusters based on tetrahedral oxygen anions held together by linear hydrogen bonds. Simple halide ions can insert into this structure by occupying sites that would normally be occupied by other water molecules because they have radii (ranging from 0.13 to 0.22 nm in the series from F− to I−) that are comparable to that of the O2− ion (0.14 nm). Such substitution is clearly seen in the structures of ionic clathrate hydrates, where the anion can replace one and sometimes even two water molecules. Larger anions can also replace water molecules within clathrate hydrate cages. For example, carboxylate hydrate structures incorporate the carboxylate group within the water framework whereas the hydrophobic hydrocarbon “tails” occupy a cavity within the water framework, as in methane hydrate (see Chapter 3). Water molecules form hydrogen bonds to dissolved halide ions just as they can to other water molecules, as designated by OH−Y−.

scholarly journals 3-Chloro-2-methylanilinium chloride monohydrate

2014 ◽  
Vol 70 (6) ◽  
pp. o643-o643
Author(s):  
Arbi Maroua ◽  
Khederi Lamia ◽  
Hamdi Ahmed ◽  
Rzaigui Mohamed
Keyword(s):  
Hydrogen Bonds ◽  
Organic Cations ◽  
Water Molecules ◽  
Hydrated Salt ◽  
Chloride Monohydrate

In the title hydrated salt, C7H9ClN+·Cl−·H2O, the organic cations, anions and water molecules are connected by N—H...Cl, N—H...O and O—H...Cl hydrogen bonds. These interactions lead to the formation of layers parallel to theacplane.

(Chloromethyl)triethylammonium chloride monohydrate

2006 ◽  
Vol 62 (7) ◽  
pp. o2836-o2837 ◽  
Author(s):  
Monika Haberecht ◽  
Hans-Wolfram Lerner ◽  
Michael Bolte
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Compound C ◽  
Chloride Monohydrate ◽  
Triethylammonium Chloride

The title compound, C7H17ClN+·Cl−·H2O, is composed of discrete (chloromethyl)triethylammonium cations, Cl− anions and water molecules, which are held together by O—H...Cl hydrogen bonds.

scholarly journals Tris(4-methylanilinium) pentachloridoantimonate(III) chloride monohydrate

2012 ◽  
Vol 68 (4) ◽  
pp. m438-m438 ◽  
Author(s):  
Qian Xu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Inversion Center ◽  
Coordination Environment ◽  
Compound C ◽  
Benzene Rings ◽  
Cl Atoms ◽  
Chloride Monohydrate

The title compound, (C7H10N)3[SbCl5]Cl·H2O, consists of 4-methylanilinium cations, Cl−and [SbCl5]2−anions and water molecules. The five Cl atoms bound to Sb [Sb—Cl = 2.4043 (9)–2.6262 (11) Å] form a square-pyramidal coordination environment. In addition, two [SbCl5]2−anions related by an inversion center are joined by Sb...Cl interactions [Sb...Cl = 3.7273 (14) Å] into an [Sb2Cl10]4−dimer with two bridging Cl atoms. The anions, water molecules and ammonium groups of the cations are linked by N—H...Cl, N—H...O and O—H...Cl hydrogen bonds, forming layers parallel to theacplane. The benzene rings of the 4-methylanilinium cations are packed between these layers.

scholarly journals Crystal structure of 3-(2-hydroxyethyl)-2-methylsulfanyl-6-nitro-3H-benzimidazol-1-ium chloride monohydrate

2016 ◽  
Vol 72 (9) ◽  
pp. 1356-1359
Author(s):  
Akoun Abou ◽  
Siomenan Coulibali ◽  
Rita Kakou-Yao ◽  
T. Jérémie Zoueu ◽  
A. Jules Tenon
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Heterocyclic Ring ◽  
Ring System ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Benzene Rings ◽  
Related Compounds ◽  
Molecular Salt ◽  
Chloride Monohydrate

In the cation of the title hydrated molecular salt, C10H12N3O3S+·Cl−·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å) and the nitro group is inclined at an angle of 4.86 (9)° to this plane. In the crystal, C—H...O hydrogen bonds form centrosymmetricR22(20) dimers and these are further aggregated through N—H...O and O—H...Cl hydrogen bonds involving the water molecules and chloride anions. Aromatic π–π stacking interactions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid–centroid distances of 3.5246 (9) and 3.7756 (9) Å, respectively. Analysis of the bond lengths and comparison with related compounds show that the nitro substituent is not involved in conjugation with the adjacent π-system and hence has no effect on the charge distribution of the heterocyclic ring.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate

2019 ◽  
Vol 75 (4) ◽  
pp. 451-455 ◽  
Author(s):  
Balakrishnan Rajeswari ◽  
Radhakrishnan Santhi ◽  
Palaniyappan Sivajeyanthi ◽  
Kasthuri Balasubramani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Hirshfeld Surfaces ◽  
Molecular Salt ◽  
Hirshfeld Surfaces Analysis

The title molecular salt, C10H13N2 +·C2H3O2 −·0.5H2O, crystallized with four 2-(1H-indol-3-yl)ethanaminium cations (A, B, C and D) and four acetate anions in the asymmetric unit, together with two water molecules of crystallization. Each cation is linked to an anion by a C—H...π interaction. The alkylaminium side chains have folded conformations, with N—C—C—C torsion angles of −58.5 (3), 59.5 (3), −64.6 (3) and −56.0 (3)° for cations A, B, C and D, respectively. In the crystal, the cations and anions are liked by N—H...O and C—H...O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by the water molecules via Owater—H...O and N—H...Owater hydrogen bonds, forming layers lying parallel to the bc plane. The overall intermolecular interactions were investigated using Hirshfeld surfaces analysis.

scholarly journals 3-(2-Methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate monohydrate

2014 ◽  
Vol 70 (6) ◽  
pp. o714-o714 ◽  
Author(s):  
Guo-Cui Zhang ◽  
Ming Kong ◽  
Sheng-Li Li
Keyword(s):  
Hydrogen Bonds ◽  
Side Chain ◽  
Water Molecules ◽  
Torsion Angles

In the title hydrated zwitterion, C11H13NO3S2·H2O, the N—C—C—C and C—C—C—S torsion angles in the side-chain are 171.06 (14) and 173.73 (12)°, respectively. In the crystal, inversion-related molecules are π-stacked with an interplanar separation of 3.3847 (2) Å. O—H...O hydrogen bonds link inversion-related molecules with a pair of water molecules to formR42(8) rings. The closest S...S contact is 3.4051 (15) Å between inversion-related molecules.

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