Tuning of the double-well potential of short strong hydrogen bonds by ionic interactions in alkali metal hydrodicarboxylates

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97495-97502 ◽  
Author(s):  
I. V. Ananyev ◽  
I. S. Bushmarinov ◽  
I. E. Ushakov ◽  
A. I. Aitkulova ◽  
K. A. Lyssenko
Keyword(s):  
Hydrogen Bonds ◽  
Alkali Metal ◽  
Ionic Interactions ◽  
Double Well Potential ◽  
Cation Nature

The influence of the cation nature on the peculiarities of short strong H-bonds within hydrocarboxylate crystals is revealed.

New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study

CrystEngComm ◽  
2020 ◽  
Vol 22 (34) ◽  
pp. 5678-5689
Author(s):  
Ewelina Grabias ◽  
Bogdan Tarasiuk ◽  
Anna Dołęga ◽  
Marek Majdan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Spectroscopic Characterization ◽  
Dft Study ◽  
Ionic Interactions ◽  
Network Of Hydrogen Bonds

U(vi) and isothiouronium salts create a strong charge-assisted network of hydrogen bonds and ionic interactions.

THERMOREVERSIBLE CROSS-LINKING MALEIC ANHYDRIDE GRAFTED CHLOROBUTYL RUBBER WITH HYDROGEN BONDS (COMBINED WITH IONIC INTERACTIONS)

2014 ◽  
Vol 87 (3) ◽  
pp. 459-470 ◽  
Author(s):  
Lin Li ◽  
Jin Kuk Kim
Keyword(s):  
Hydrogen Bonds ◽  
Maleic Anhydride ◽  
Ionic Interactions ◽  
Cross Linking ◽  
External Energy ◽  
Scanning Calorimetry ◽  
Ionic Bonds ◽  
Cross Links ◽  
Ionic Hydrogen Bonds ◽  
Chlorobutyl Rubber

ABSTRACT Thermoreversible cross-linking polymers are designed based on reversible cross-linking bonds. These bonds are able to reversibly dissociate and associate upon the input of external energy, such as heat or light. Reprocessibility is possible for this kind of material. The objective was to thermoreversibly cross-link maleic anhydride grafted chlorobutyl rubber (MAH-g-CIIR) via a reaction with octadecylamine, with an excess to obtain amide-salts, which form both hydrogen bonds and ionic interactions. X-ray diffraction experiments showed the presence of microphase-separated aggregates that acted as physical cross-links for both the MAH-g-CIIR precursor and amide-salts. The tensile properties were improved by converting MAH-g-CIIR to amide-salts, because of the combination of hydrogen bonding and ionic interactions. The cross-linked materials could be repeatedly compression molded at 155 °C into homogeneous films. The differential scanning calorimetry curves and Fourier transform infrared spectra indicate that hydrogen bonds are of a thermoreversible nature, but the recovery of ionic bonds is impossible. After treatment with heating-cooling for up to three cycles, the tensile strength of the thermoreversible cross-linking CIIR was greatly reduced. The gradual reduction in the effectiveness of the ionic-hydrogen bonds is the major contribution to the reprocessibility of these materials.

scholarly journals Polarisable Hydrogen Bond Formation and Ionic Interactions in Model Phospholipid Polar Head Molecules

1973 ◽  
Vol 28 (5-6) ◽  
pp. 323-330 ◽  
Author(s):  
Georg Papakostidis ◽  
Georg Zundel
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phosphoric Acid ◽  
Bond Formation ◽  
Ion Pairs ◽  
Water Soluble ◽  
Ionic Interactions ◽  
Hydrogen Bond Formation ◽  
Continuous Absorption ◽  
Phosphate Groups

The serine phosphoric acid P-methylester (SPM) and the ethanol-amine phosphoric acid P-methylester (EPM) were synthesized as water soluble models for the functional groups of the corresponding phospholipids. Investigations were made of the aqueous solutions of these molecules as a function of deprotonation and protonation. An intramolecular, easily polarisable hydrogen bond occurs in the zwitterion of the SPM. The solutions of different salts of SPM were studied as well as the influence of counter ion pairs. Counterion pairs hardly influence these bonds. At about 50% deprotonation extremely easily polarisable intermolecular bonds form. At about 100% deprotonation of the zwitterion the hydrogen bonds observed are affected by the presence of CO2. The above is indicated by changes of the bands of the carboxylic and phosphate groups, and in particular by a continuous absorption in the infrared spectrum. During protonation of the EPM easily polarisable intermolecular POH+ ... OP hydrogen bonds form at first, but as protonation increases the solutions become acidic, that is, H5O2+ groupings form.

scholarly journals Bonding in Group 1 Citrate Salts

2014 ◽  
Vol 70 (a1) ◽  
pp. C655-C655
Author(s):  
James Kaduk ◽  
Alagappa Rammohan
Keyword(s):  
Hydrogen Bonds ◽  
Alkali Metal ◽  
Weak Interactions ◽  
Alkali Metal Cation ◽  
Quantitative Measure ◽  
Electrostatic Energy ◽  
Hydroxyl Groups ◽  
Local Environments ◽  
The Stability ◽  
Cation Size

Computational studies of > 15 new crystal structures and the 10 previously-reported structures of alkali metal citrates provide insight into why the atoms are where they are. The metal-citrate bonding is predominantly ionic, with very little covalent character, which decreases as the cation size increases. Bond valence calculations indicate that most cations are crowded, and that the crowding decreases as the cation size increases. Although most oxygen atoms coordinate to the metals, a few do not, and they tend to be the least-negative oxygens. Both the citrate hydroxyl groups and water molecules tend to bridge two cations, and the carboxylate coordination is more varied. The solid state energy differences are dominated by differences in van der Waals and electrostatic energy contributions. In the Li and Na salts, the citrate anion occurs predominantly in a higher-energy "kinked" conformation, rather than the extended lowest-energy conformation observed in salts of the larger cations. Detailed conformational analysis of the citrate anions enables quantification of the conformational energy costs in these solids. Hydrogen bonding is important to the stability of these salts. The Mulliken overlap population in the hydrogen bonds provides a quantitative measure of their strength, and permits identification of long (weak) interactions which are significant in some of these compounds. Patterns in both the local environments of the hydrogen bonds and the more-extended features (graph sets) are noted. Polymorphs and sets of isostructural compounds permit more-detailed analysis of the structures and energetics in these compounds. The order of ionization of the three carboxylic acid groups is in general central/terminal/terminal, but there are two exceptions. While we have concentrated on salts containing a single alkali metal cation (and hydrogen), the structures of NaK2C6H5O7 and NaKHC6H5O7 provide an exciting window on a larger universe of mixed salts.

scholarly journals First crystal structure of a Pigment Red 52 compound: DMSO solvate hydrate of the monosodium salt

2021 ◽  
Vol 77 (4) ◽  
pp. 402-405
Author(s):  
Lukas Tapmeyer ◽  
Daniel Eisenbeil ◽  
Michael Bolte ◽  
Martin U. Schmidt
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Double Layers ◽  
Ionic Interactions ◽  
Cooh Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Monosodium Salt ◽  
Printing Inks

Pigment Red 52, Na2[C18H11ClN2O6S], is an industrially produced hydrazone-laked pigment. It serves as an intermediate in the synthesis of the corresponding Ca2+ and Mn2+ salts, which are used commercially for printing inks and lacquers. Hitherto, no crystal structure of any salt of Pigment Red 52 is known. Now, single crystals have been obtained of a dimethyl sulfoxide solvate hydrate of the monosodium salt of Pigment Red 52, namely, monosodium 2-[2-(3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-chloro-4-methylbenzenesulfonate dimethyl sulfoxide monosolvate monohydrate, Na+·C18H12ClN2O6S−·H2O·C2H6OS, obtained from in-house synthesized Pigment Red 52. The crystal structure was determined by single-crystal X-ray diffraction at 173 K. In this monosodium salt, the SO3 − group is deprotonated, whereas the COOH group is protonated. The residues form chains via ionic interactions and hydrogen bonds. The chains are arranged in polar/non-polar double layers.

Synthesis and Crystal Structure of M([12]crown-4)2O3 · 1.5 NH3 with M = K, Rb

2009 ◽  
Vol 64 (11-12) ◽  
pp. 1325-1328 ◽  
Author(s):  
Hanne Nuss ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Alkali Metal ◽  
Liquid Ammonia ◽  
Unit Cell ◽  
Temperature Sensitive ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
M 12 ◽  
K 12

The two new ozonide compounds K([12]crown-4)2O3 ・ 1.5 NH3 (1) and Rb([12]crown-4)2O3 ・ 1.5 NH3 (2) were synthesized from the binary alkali metal ozonides and [12]crown-4 in liquid ammonia. The air- and temperature-sensitive red, needle-shaped compounds crystallize isostructurally in the non-centrosymmetric space group Fdd2 (no. 43) with 16 formula units per unit cell. The lattice parameters are a = 26.917(8), b = 43.25(1), c = 7.823(2) Å, V = 9108(5) Å3; and a = 26.730(6), b = 44.70(1), c = 7.739(2) Å, V = 9245(4) Å3 for 1 and 2, respectively. The structure comprises rod-like [([M([12]crown-4)2(NH3)]O3)2(NH3)] supramolecular units, forming a fishbone pattern parallel to (001). The ozonide anions are separated from the metal cations and interact only weakly with two ammonia molecules via N-H・ ・ ・O hydrogen bonds

Structural and spectroscopic studies of dipotassium 3,3,3′,3′-tetramethylcystinate trihydrate, K2[C10H18N2O4S2]3H2O

1984 ◽  
Vol 62 (6) ◽  
pp. 1127-1133 ◽  
Author(s):  
Romolo Faggiani ◽  
Helen Elaine Howard-Lock ◽  
Colin James Lyne Lock ◽  
Maria Lurdes Martins ◽  
Philip Stuart Smalley
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Spectroscopic Studies ◽  
The Other ◽  
Ionic Interactions ◽  
Water Molecules ◽  
Torsional Angle ◽  
X Ray Diffraction ◽  
Standard Methods ◽  
X Ray

The compound dipotassium 3,3,3′,3′-tetramethylcystinate trihydrate, K2[C10H18O4N2S2]3H2O, has been prepared and characterized by single crystal X-ray diffraction. Crystals were monoclinic, P21a = 6.160(1), b = 26.473(8), c = 6.193(1) Å, β = 113.94(1)°, with two formula units in the unit cell. Intensities were measured on a Syntex P21, diffractometer with use of MoKα radiation. The structure was solved by standard methods and refined to R1 = 0.0469, R2 = 0.0472 based on 2303 independent observed reflections. The C—S bonds (1.877(6), 1.891(6) Å) are longer than in many similar compounds although the S—S bond (2.040(2) Å) is not. The C—S—S—C torsional angle (108.7(3)°) is larger than normal in dithiol compounds. Other distances and angles are normal. Two types of potassium coordination are present, one a distorted octahedron, the other a distorted trigonal prism. In addition to the ionic interactions, hydrogen bonds involving the water molecules are important in stabilizing the structure.

The First Ammoniates of Alkali Metal Fluorides: Cesium Fluoride Ammonia (3/4) [Cs3F3(NH3)4] and Ammonium Cesium Difluoride [NH4CsF2]

2010 ◽  
Vol 65 (10) ◽  
pp. 1177-1184 ◽  
Author(s):  
Sebastian A. Baer ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Alkali Metal ◽  
Three Dimensional ◽  
Structural Motif ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Metal Fluorides ◽  
Group I ◽  
Cesium Fluoride

Two new compounds containing cesium fluoride have been obtained as side-products from the reactions of Cs2CuF6 and Cs2KDyF6 with liquid ammonia. Cs2CuF6 reacts with the solvent forming a still unknown blue substance and the colorless ammoniate Cs3F3(NH3)4 which crystallizes in the cubic space group I 4̄3d (no. 220) with a = 10.273(1) Å and V = 1084.3(2) Å3 at 123 K with Z = 4. Its crystal structure is isopointal to Y3Au3Sb4 and shows an infinite three-dimensional network made up through N-H· · ·F hydrogen bonds. Ammonium cesium difluoride NH4CsF2 crystallizes in the orthorhombic space group Pnma (no. 62) with a = 7.1791(1), b = 4.1244(1), c = 13.6417(2) Å and V = 403.92(1) Å3 at 123 K with Z = 4. The crystal structure displays two-dimensional infinite layers of the composition 2 ∞[(NH4F2)−] with embedded Cs+ ions. Analogous to the structure of the compound Cs3F3(NH3)4, the structural motif is formed through strong N-H· · ·F hydrogen bonds, which seem to be the guiding force. To the best of our knowledge, the title compounds are the first reported ammoniates of alkali metal fluorides.

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