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Journal articles on the topic 'Hydrogen bond; Ions; Charge-transfer'

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Published: 4 June 2021

Last updated: 4 February 2022

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1

Ruttink, Paul J. A., Peter C. Burgers, and Johan K. Terlouw. "Proton and electron transfers in O•H•O and C•H•O hydrogen-bridged ions: their role in the dissociation chemistry of ionized acetol, CH3C(=O)CH2OH•+." Canadian Journal of Chemistry 74, no. 6 (1996): 1078–87. http://dx.doi.org/10.1139/v96-121.

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Low-energy acetol ions CH3C(=O)CH2OH•+, 1, dissociate to CH3C(H)OH+ and HC=O• by a double hydrogen transfer (DHT), a common reaction among oxygen-containing radical cations. Recent experimental work has shown that the isotopologue CH3C(=O)CH2OD•+ specifically loses HC=O• to produce CH3C(D)OH+. This finding refutes an earlier postulated attractive mechanism based on the behaviour of 1 in ion-molecule reactions. Using ab initio MO calculations (at the CEPA//RHF/DZP level of theory complemented with valence bond (VB) methods), a low-energy pathway was traced that may explain all of the available

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2

Tiritiris, Ioannis, and Willi Kantlehner. "Crystal structure ofN,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o1076—o1077. http://dx.doi.org/10.1107/s2056989015024317.

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The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting fromN,N,N′,N′,N′′,N′′-hexamethylguanidinium chloride by a twofold anion-exchange reaction. The asymmetric unit contains two cations, two cyanate anions and three water molecules. One cation shows orientational disorder and two sets of N-atom positions were found related by a 60° rotation, with an occupancy ratio of 0.852 (6):0.148 (6). The C—N bond lengths in both guanidinium ions range from 1.329 (2) to 1.358 (10) Å, indicating double-bond character, pointing towards charge delocalization within the NCN planes. Strong O—H

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3

Girisha, Marisiddaiah, Hemmige S. Yathirajan, Jerry P. Jasinski, and Christopher Glidewell. "Different acid–base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1H-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide–3,5-dinitrobenzoic acid (1/1)." Acta Crystallographica Section C Structural Chemistry 72, no. 8 (2016): 612–18. http://dx.doi.org/10.1107/s2053229616010494.

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Pyrazole and isoxazole rings differ only in the notional replacement of a potential hydrogen-bond-donor NH unit in pyrazole by a potential hydrogen-bond-acceptor O atom in isoxazole. It is thus of interest to compare the hydrogen-bonding characteristics of these rings. (4-Fluorophenyl)pyrazole undergoes protonation in the presence of 2,4,6-trinitrophenol to yield the salt 3-(4-fluorophenyl)-1H-pyrazolium 2,4,6-trinitrophenolate, C9H8FN2+·C6H2N3O7−, (I), whereas there is no proton transfer between 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide and 3,5-dinitrobenzoic acid, whose reac

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4

Amraoui, Nour Elyakine, and Dalila Hammoutène. "DFT study and topological analysis of the bonding in DNA Hoogsteen-type base pairs." Journal of Theoretical and Computational Chemistry 14, no. 07 (2015): 1550047. http://dx.doi.org/10.1142/s0219633615500479.

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The purpose of our work is to characterize and present a theoretical comparative study of a variety of compounds based on DNA base pairs linked with some transition metal ions in gas phase: C–M–G (Cytosine–metal–Guanine) where [Formula: see text](I), Zn(II), Cd(II) and A–M–T (Adenine–metal–Thyminate) where [Formula: see text](II), Ru(I), Ni(I), Y(II), Zn(I), Cd(I), Cu(II). Geometry optimization and frequency calculations were carried out at DFT/ZORA/BLYP-D/TZ2P level. M–N and M–O bonds were investigated with the quantum chemical topology (QCT): Quantum theory of atoms in molecules (QTAIM) and

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5

Chen, Yixing, Halil I. Okur, Nikolaos Gomopoulos, et al. "Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water." Science Advances 2, no. 4 (2016): e1501891. http://dx.doi.org/10.1126/sciadv.1501891.

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Electrolytes interact with water in many ways: changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous experiments and computations have detected short-range perturbations that extend up to three hydration shells around individual ions. We report a multiscale investigation of the bulk and surface of aqueous electrolyte solutions that extends from the atomic scale (using atomistic modeling) to nanoscopic length scales (using bulk and interfacial femtosecond second harmonic measurements) to the macroscopic scale (usi

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6

Knorr, Anne, Koichi Fumino, Anne-Marie Bonsa, and Ralf Ludwig. "Spectroscopic evidence of ‘jumping and pecking’ of cholinium and H-bond enhanced cation–cation interaction in ionic liquids." Physical Chemistry Chemical Physics 17, no. 46 (2015): 30978–82. http://dx.doi.org/10.1039/c5cp03412d.

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7

Tsuneda, Takao, and Tetsuya Taketsugu. "Theoretical investigations on hydrogen peroxide decomposition in aquo." Physical Chemistry Chemical Physics 20, no. 38 (2018): 24992–99. http://dx.doi.org/10.1039/c8cp04299c.

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Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) decomposition mechanisms in the absence and presence of iron ions in aqueous solution, which contain no OH radical formation, are theoretically determined. H<sub>2</sub>O<sub>2</sub> decomposition in the presence of iron ions is driven by electron transfer to the iron ion and proceeds by hydrogen transfers in the hydrogen bond network around H<sub>2</sub>O<sub>2</sub>.

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8

Bibi, Naheed, Renan Barrach Guerra, Luis Enrique Santa Cruz Huamaní та André Luiz Barboza Formiga. "Crystal structure, electrochemical and spectroscopic investigation of mer-tris[2-(1H-imidazol-2-yl-κN 3)pyrimidine-κN 1]ruthenium(II) bis(hexafluoridophosphate) trihydrate". Acta Crystallographica Section E Crystallographic Communications 74, № 7 (2018): 874–77. http://dx.doi.org/10.1107/s2056989018007995.

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The crystal structure of the title compound, [Ru(C7H6N4)3](PF6)2·3H2O, a novel RuII complex with the bidentate ligand 2-(1H-imidazol-2-yl)pyrimidine, comprises a complex cation in the meridional form exclusively, with a distorted octahedral geometry about the ruthenium(II) cation. The Ru—N bonds involving imidazole N atoms are comparatively shorter than the Ru—N bonds from pyrimidine because of the stronger basicity of the imidazole moiety. The three-dimensional hydrogen-bonded network involves all species in the lattice with water molecules interacting with both counter-ions and NH hydrogen a

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9

Liu, Ji, Wei Zhao, Xinrui Fan, Mingxin Xu, Shu Zheng, and Qiang Lu. "Effect of alkali metal ions on the formation mechanism of HCN during pyridine pyrolysis." International Journal of Coal Science & Technology 8, no. 3 (2021): 349–59. http://dx.doi.org/10.1007/s40789-021-00427-3.

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AbstractThe catalytic effects of alkali metal ions (Na+ and K+) on NOx precursor formation during coal pyrolysis were investigated using the N-containing compound pyridine as a model compound. Density functional theory calculations at the B3LYP/6-31G (d, p) level of theory were conducted to elucidate the mechanism of pyridine pyrolysis and the pathways for HCN formation. The calculation results indicate that Na+ and K+ have distinct influences on different pyrolysis reactions; these alkali metal ions facilitate the initial hydrogen transfer from C1 to N and C2, whereas they hinder the other hy

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10

Závada, Jiří, Václav Pechanec, and Oldřich Kocián. "Anion effect on alkali ion-crown complex formation in a moderately concentrated solutions: A sensitive probe of hidden interionic interactions operating in dissociating protic solvents." Collection of Czechoslovak Chemical Communications 55, no. 5 (1990): 1149–61. http://dx.doi.org/10.1135/cccc19901149.

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A powerful anion effect destabilizing alkali ion-crown complex formation has been found to operate in moderately concentrated protic (H2O, CH3OH, C2H5OH) solution, following the order HO- > AcO- > Cl- > Br- > NO3- > I- > NCS-. Evidence is provided that the observed effect does not originate from ion-pairing. A simple explanation is provided in terms of concordant hydrogen bond bridges of exalted stability between the gegenions, M+···OR-H···(OR-H)n···OR-H···A-. It is proposed that encapsulation of alkali ion by the macrocyclic ligand leads to a dissipation of the cation charge

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11

Haake, Paul, and Donald A. Tyssee. "Estimation of Charge Density on Nitrogen in Amides by Measurement of One-Bond Carbon-Hydrogen Nuclear Coupling Constants in N-CH3 Group." Zeitschrift für Naturforschung A 48, no. 1-2 (1993): 58–62. http://dx.doi.org/10.1515/zna-1993-1-216.

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Abstract One-bond, 13C-1H coupling constants, J1(C-H), 'in amines, ammonium ions, and carboxylic amides correlate with structure and support the concept that the value of J1(C-H) is related to the charge density on the nitrogen atom; for example, amine oxides have nearly the same charge density at nitrogen as does the tetramethylammonium ion. The J1(C-H) values for methyls bonded to nitrogen in various amides then give an experimental estimate of the charge density at the nitrogen atom that enables an estimate of the bond order in the C-N amide-bond; the data suggest that carboxylic amides hav

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12

Tiritiris, Ioannis, and Willi Kantlehner. "Crystal structure ofN-[3-(dimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o1078—o1079. http://dx.doi.org/10.1107/s2056989015024305.

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The asymmetric unit of the title hydrated salt, C15H37N63+·2Br−·OH−·H2O, contains one cation, three partial-occupancy bromide ions, one hydroxide ion and one water molecule. Refinement of the site-occupancy factors of the three disordered bromide ions converges with occupancies 0.701 (2), 0.831 (2) and 0.456 (2) summing to approximately two bromide ions per formula unit. The structure was refined as a two-component inversion twin with volume fractions 0.109 (8):0.891 (8) for the two domains. The central C3N unit of the bisamidinium ion is linked to the aliphatic propyl chain by a C—N single bo

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13

Wheatley, Austin M., and James A. Kaduk. "Crystal structures of ammonium citrates." Powder Diffraction 34, no. 1 (2018): 35–43. http://dx.doi.org/10.1017/s0885715618000829.

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The crystal structures of (NH4)H2C6H5O7 and (NH4)3C6H5O7 have been determined using a combination of powder and single crystal techniques. The structure of (NH4)2HC6H5O7 has been determined previously by single crystal diffraction. All three structures were optimized using density functional techniques. The crystal structures are dominated by N-H⋅⋅⋅O hydrogen bonds, though O-H⋅⋅⋅O hydrogen bonds are also important. In (NH4)H2C6H5O7 very strong centrosymmetric charge-assisted O-H-O hydrogen bonds link one end of the citrate into chains along the b-axis. A more-normal O-H⋅⋅⋅O hydrogen bond links

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14

Sasane, A., T. Matsuda, H. Honda, and Y. Mori. "Bromine-79 NQR for uncoordinated Br– ions in trans-[CoBr2(en)2][H5O2]Br2." Zeitschrift für Naturforschung A 47, no. 1-2 (1992): 129–33. http://dx.doi.org/10.1515/zna-1992-1-223.

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AbstractA single 79Br NQR line showing a frequency of 19.594 MHz at room temperature has been observed in the crystals of trans-[CoBr2(en)2] [ H5O2 ] Br2 and assigned to the Br - ions which are not coordinated to the central Co(III) atom. The electric field gradient (EFG) at the Br - nuclei arises from O-H • • • Br - hydrogen bond formation between the Br - ions and the terminal O - H hydrogen atoms in [ H5O2 ] + ions. The induced EFG is greater for the present bromine complex than that for the isostructural chlorine complex. A point charge model calculation explains well the relative magnitud

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15

Joo, Hea-Chung, Ki-Min Park та Uk Lee. "Crystal structure of undecapotassium bis[α-hemipentahydrogen hexamolybdoplatinate(IV)] dodecahydrate". Acta Crystallographica Section E Crystallographic Communications 71, № 8 (2015): 986–88. http://dx.doi.org/10.1107/s2056989015014188.

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The title compound, K11[α-Pt(μ3-OH)2(μ3-OH0.5)Mo6(μ3-O)3(μ2-O)6O12]2·12H2O (simplified chemical formula K11[H2.5PtMo6O24]2·12H2O), containing the well-known Anderson-type heteropolyoxomolybdate anion, was obtained by hydrothermal reaction at pH =ca6.0. The complete polyanion dimer has 2/msymmetry. The locations of the H atoms with respect to protonated O atoms were obtained from difference Fourier maps, and confirmed by the interpolyanion hydrogen bonds, bond-length elongation and bond-valence sums (BVSs). The title heteropolyanion has two types of protonated O atomsviz.μ3-OH, {Mo2–O(H)–Pt} an

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16

Hong, Jerry, Shivang Bhaskar, Joseph T. Golab, and James A. Kaduk. "Structures of disodium hydrogen citrate monohydrate, Na2HC6H5O7(H2O), and diammonium sodium citrate, (NH4)2NaC6H5O7, from powder diffraction data." Acta Crystallographica Section E Crystallographic Communications 76, no. 10 (2020): 1572–78. http://dx.doi.org/10.1107/s2056989020011895.

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The crystal structures of disodium hydrogen citrate monohydrate, Na2HC6H5O7(H2O), and diammonium sodium citrate, (NH4)2NaC6H5O7, have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. In NaHC6H5O7(H2O), the NaO6 coordination polyhedra share edges, forming zigzag layers lying parallel to the bc plane. The hydrophobic methylene groups occupy the interlayer spaces. The carboxylic acid group makes a strong charge-assisted hydrogen bond to the central carboxylate group. The hydroxyl group makes an intramolecular hydrogen bond

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17

Stetsiv, R. Ya. "One-particle spectral densities and phase diagrams of one-dimensional proton conductors." Condensed Matter Physics 24, no. 2 (2021): 23704. http://dx.doi.org/10.5488/cmp.24.23704.

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The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the hydrogen bonds with two-minima local anharmonic potential, as well as their inter-bond hopping, and the modulating field is taken into account. The exact diagonalization method for finite one-dimensional system with periodic boundary conditions is used. The existence of various phases of the system at T = 0, depending on the values of short-range interactions

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18

Smith, Graham, and Urs D. Wermuth. "Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate." Acta Crystallographica Section E Crystallographic Communications 72, no. 5 (2016): 751–55. http://dx.doi.org/10.1107/s2056989016006691.

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In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions

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19

Lundberg, Daniel, та Krzysztof Lyczko. "Crystal structure of hexakis(dmpu)-di-μ2-hydroxido-dialuminium tetraiodide dmpu tetrasolvate [dmpu is 1,3-dimethyltetrahydropyrimidin-2(1H)-one]: a centrosymmetric dinuclear aluminium complex containing AlO5polyhedra". Acta Crystallographica Section E Crystallographic Communications 71, № 8 (2015): 895–98. http://dx.doi.org/10.1107/s2056989015012785.

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The structure of the title compound, [Al2(OH)2(C6H12N2O)6]I4·4C6H12N2O (systematic name: di-μ2-hydroxido-bis{tris[1,3-dimethyltetrahydropyrimidin-2(1H)-one-κO]aluminium} tetraiodide 1,3-dimethyltetrahydropyrimidin-2(1H)-one tetrasolvate), is composed of two Al(C6H12N2O)3moieties linked into a centrosymmetric dinuclear unit by a pair of bridging hydroxide ions. The aluminium cations show a distorted trigonal bipyramidal AlO5coordination environment formed only by monodentate ligands. The Al—O bond lengths are in the range 1.789 (2)–1.859 (2) Å (mean bond length = 1.818 Å). The non-coordinating

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20

Wang, Ai, and Ulli Englert. "N—H...X (X = Cl and Br) hydrogen bonds in three isomorphous 3,5-dichloropyridinium salts." Acta Crystallographica Section C Structural Chemistry 73, no. 10 (2017): 803–9. http://dx.doi.org/10.1107/s2053229617013201.

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Specific short contacts are important in crystal engineering. Hydrogen bonds have been particularly successful and together with halogen bonds can be useful for assembling small molecules or ions into crystals. The ionic constituents in the isomorphous 3,5-dichloropyridinium (3,5-diClPy) tetrahalometallates 3,5-dichloropyridinium tetrachloridozincate(II), (C5H4Cl2N)2[ZnCl4] or (3,5-diClPy)2ZnCl4, 3,5-dichloropyridinium tetrabromidozincate(II), (C5H4Cl2N)2[ZnBr4] or (3,5-diClPy)2ZnBr4, and 3,5-dichloropyridinium tetrabromidocobaltate(II), (C5H4Cl2N)2[CoBr4] or (3,5-diClPy)2CoBr4, arrange accord

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21

Szczesniak, M. M., and Steve Scheiner. "Effects of external ions on the dynamics of proton transfer across a hydrogen bond." Journal of Physical Chemistry 89, no. 9 (1985): 1835–40. http://dx.doi.org/10.1021/j100255a059.

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22

Tureček, František. "Stereochemistry of organic ions in the gas phase: A review." Collection of Czechoslovak Chemical Communications 52, no. 8 (1987): 1928–84. http://dx.doi.org/10.1135/cccc19871928.

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The stereochemistry of organic ions in the gas phase can be regarded from two different points of view: (i) stereoselectivity in ion formation and (ii) stereospecifity of ion fragmentations. Fast ionization by electron or photon impact shows little stereoselection. Differences in the ionization energies and cross sections between stereoisomers are generally small, save for a few exceptions. Proton or larger ion transfer, as employed in chemical ionization mass spectrometry, gives more possibilities for stereoselection. Bi- or polyfunctional molecules can capture the proton in a hydrogen-bond s

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23

Luger, Peter, Birger Dittrich, Leonard Benecke, and Hannes Sterzel. "Charge density studies on methylene blue – a potential anti-Alzheimer agent." Zeitschrift für Naturforschung B 73, no. 2 (2018): 99–108. http://dx.doi.org/10.1515/znb-2017-0165.

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AbstractMotivated by the medical interest in methylene blue as potential anti-Alzheimer agent, the charge densities of three salt structures containing the methylene blue cation with nitrate (as dihydrate), chloride (as pentahydrate) and thiocyanate counter-ions were generated by application of the invariom formalism and examined. The so-obtained charge density distributions were analyzed using the QTAIM formalism to yield bond topological and atomic properties. The atomic charges on the methylene blue cation indicate a delocalized charge distribution; only a small positive charge on the sulfu

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24

Matsumoto, Hisato, Satomi Ikedu, Takeyuki Tosaka, Yoshinobu Nishimura, and Tatsuo Arai. "Kinetic analysis of tautomer forms of aromatic-urea compounds with acetate ions: solvent effect of excited state intermolecular proton transfer." Photochemical & Photobiological Sciences 17, no. 5 (2018): 561–69. http://dx.doi.org/10.1039/c8pp00018b.

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25

Tiritiris, Ioannis, Falk Lissner, Thomas Schleid та Willi Kantlehner. "Synthese und Kristallstrukturen von N-[ω-(Dimethylammonio)alkyl]- N´,N´,N´´,N´´-tetramethylguanidinium-chlorid-tetraphenylboraten / Synthesis and Crystal Structures of N-[ω-(Dimethylammonio)alkyl]-N´,N´,N´´,N´´- tetramethylguanidinium Chloride Tetraphenylborates". Zeitschrift für Naturforschung B 65, № 7 (2010): 907–16. http://dx.doi.org/10.1515/znb-2010-0713.

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Dicationic N,N´,N´,N´´,N´´-pentasubstituted guanidinium dichlorides 4a, b are obtained from the chloroformamidinium salt 2 and diamines 3a, b. N-[2-(Dimethylammonio)ethyl]-N´,N´,N´´,N´´-tetramethylguanidinium chloride tetraphenylborate (5a) and N-[3-(dimethylammonio)propyl]-N´,N´,N´´,N´´-tetramethylguanidinium chloride tetraphenylborate (5b) were synthesized from 4a, b by anion metathesis with one equivalent of sodium tetraphenylborate. The thermal properties of the salts 5a, b were studied by means of DSC methods, and their crystal structures were determined by single-crystal X-ray diffractio

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26

Ichikawa, K., S. Sato, and N. Shimomura. "Dynamics and metastable surface structure of double atomic layer of water molecules and ions at the interface between KBr(c) and water." Pure and Applied Chemistry 76, no. 1 (2004): 115–22. http://dx.doi.org/10.1351/pac200476010115.

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The metastable surface structure and dynamics of water molecules, cations, and anions at the interface between KBr(001) and water have been demonstrated from the images in situ observed in atomic resolution using atomic force microscopy. The vertical motion of potassium ions, which means their own transfer from the equilibrium sites to the upper height right on the underlying bromide ions, has been observed at the interface. They are used to be located in some steady state stabilized by their interaction with water molecules in the double atomic layer at the interface. The observed water molec

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27

Neumann, Tristan, Inke Jess, and Christian Näther. "Crystal structure of pyridinium tetraisothiocyanatodipyridinechromium(III) pyridine monosolvate." Acta Crystallographica Section E Crystallographic Communications 75, no. 12 (2019): 1875–79. http://dx.doi.org/10.1107/s2056989019014488.

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In the crystal structure of the title compound, (C5H6N)[Cr(NCS)4(C5H5N)2]·C5H5N, the CrIII ions are octahedrally coordinated by four N-bonding thiocyanate anions and two pyridine ligands into discrete negatively charged complexes, with the CrIII ion, as well as the two pyridine ligands, located on crystallographic mirror planes. The mean planes of the two pyridine ligands are rotated with respect to each other by 90°. Charge balance is achieved by one protonated pyridine molecule that is hydrogen bonded to one additional pyridine solvent molecule, with both located on crystallographic mirror p

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28

Ristein, Jürgen, Paul Strobel, and Lothar Ley. "Surface Conductivity of Diamond: A Novel Doping Mechanism." Advances in Science and Technology 48 (October 2006): 93–102. http://dx.doi.org/10.4028/www.scientific.net/ast.48.93.

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One of the most amazing features of diamond is the p-type surface conductivity which occurs when intrinsic material is hydrogen terminated and brought into contact with appropriately chosen adsorbates. Experiments during the last decade have revealed the different roles of the surface acceptors and of the covalent carbon-hydrogen surface bonds: providing unoccupied electronic states, and lowering the energy barrier for electron transfer from the diamond, respectively. The simplest and historically first method to supply surface acceptors, i.e. exposing hydrogenated diamond to air, provides, un

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29

Zhao, B., and M. H. Back. "The photochemistry of the rhodizonate dianion in aqueous solution." Canadian Journal of Chemistry 69, no. 3 (1991): 528–32. http://dx.doi.org/10.1139/v91-079.

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The thermal and photochemical reactions of rhodizonate dianion have been studied in aqueous solution in the presence of various oxidizing agents. Both reactions are initiated by electron transfer to an acceptor which is a sufficiently strong oxidizing agent. With hydrogen peroxide and ferricyanide a square root dependence of the rate on the concentration of additive was observed whereas with tetracyanoethylene the rate was first order with respect to additive. This difference in behaviour is explained on the basis of the rate of separation of ions from the initial charge transfer complex. In m

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30

Kumar, Prashant, Małgorzata Katarzyna Cabaj, and Paulina Maria Dominiak. "Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions." Crystals 9, no. 12 (2019): 668. http://dx.doi.org/10.3390/cryst9120668.

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Understanding intermolecular interactions in crystals of molecular ions continues to be difficult. On the one hand, the analysis of interactions from the point of view of formal charges of molecules, similarly as it is commonly done for inorganic ionic crystals, should be performed. On the other hand, when various functional groups are present in the crystal, it becomes natural to look at the interactions from the point of view of hydrogen bonding, π…π stacking and many other kinds of non-covalent atom–atom bonding. Often, these two approaches seem to lead to conflicting conclusions. On the ba

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31

Archana, Sreeramapura D., Channappa N. Kavitha, Hemmige S. Yathirajan, Sabine Foro, and Christopher Glidewell. "Two 3-amino-1H-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1H-pyrazol-2-ium nitrate." Acta Crystallographica Section E Crystallographic Communications 77, no. 1 (2021): 34–41. http://dx.doi.org/10.1107/s2056989020015959.

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Co-crystallization from methanol of 3-amino-1H-pyrazole with 3,5-dinitrobenzoic acid produces 3-amino-1H-pyrazol-2-ium 3,5-dinitrobenzoate monohydrate, C3H6N3 +·C7H3N2O6 −·H2O, (I), while similar co-crystallization of this pyrazole with an equimolar quantity of fumaric acid produces bis(3-amino-1H-pyrazol-2-ium) fumarate–fumaric acid (1/1), 2C3H6N3 +·C4H2O4 2−·C4H4O4, (II). The reaction of 3-amino-1H-pyrazole with a dilute solution of nitric acid in methanol yields a second, orthorhombic polymorph of 3-amino-1H-pyrazol-2-ium nitrate, C3H6N3 +·NO3 −, (III). In each of (I)–(III), the bond distan

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Zhang, Qiang, TianMin Wu, Chen Chen, Shaul Mukamel, and Wei Zhuang. "Molecular mechanism of water reorientational slowing down in concentrated ionic solutions." Proceedings of the National Academy of Sciences 114, no. 38 (2017): 10023–28. http://dx.doi.org/10.1073/pnas.1707453114.

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Water dynamics in concentrated ionic solutions plays an important role in a number of material and energy conversion processes such as the charge transfer at the electrolyte–electrode interface in aqueous rechargeable ion batteries. One long-standing puzzle is that all electrolytes, regardless of their “structure-making/breaking” nature, make water rotate slower at high concentrations. To understand this effect, we present a theoretical simulation study of the reorientational motion of water molecules in different ionic solutions. Using an extended Ivanov model, water rotation is decomposed in

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Kiran Kumar, Haruvegowda, Hemmige S. Yathirajan, Chayanna Harish Chinthal, Sabine Foro, and Christopher Glidewell. "Crystal structures of the recreational drug N-(4-methoxyphenyl)piperazine (MeOPP) and three of its salts." Acta Crystallographica Section E Crystallographic Communications 76, no. 4 (2020): 488–95. http://dx.doi.org/10.1107/s2056989020002844.

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Crystal structures are reported for N-(4-methoxyphenyl)piperazine (MeOPP), (I), and for its 3,5-dinitrobenzoate, 2,4,6-trinitrophenolate (picrate) and 4-aminobenzoate salts, (II)–(IV), the last of which crystallizes as a monohydrate. In MeOPP, C11H16N2O, (I), the 4-methoxyphenyl group is nearly planar and it occupies an equatorial site on the piperazine ring: the molecules are linked into simple C(10) chains by N—H...O hydrogen bonds. In each of the salts, i.e., C11H17N2O+·C7H3N2O6 −, (II), C11H17N2O+·C6H2N3O7 −, (III), and C11H17N2O+·C7H6NO2 −·H2O, (IV), the effectively planar 4-methoxyphenyl

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Schönekerl, Stefan, and Jörg Acker. "The Role of the Molecular Hydrogen Formation in the Process of Metal-Ion Reduction on Multicrystalline Silicon in a Hydrofluoric Acid Matrix." Nanomaterials 11, no. 4 (2021): 982. http://dx.doi.org/10.3390/nano11040982.

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Metal deposition on silicon in hydrofluoric acid (HF) solutions is a well-established process for the surface patterning of silicon. The reactions behind this process, especially the formation or the absence of molecular hydrogen (H2), are controversially discussed in the literature. In this study, several batch experiments with Ag+, Cu2+, AuCl4− and PtCl62− in HF matrix and multicrystalline silicon were performed. The stoichiometric amounts of the metal depositions, the silicon dissolution and the molecular hydrogen formation were determined analytically. Based on these data and theoretical c

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Fuchs, Elisabeth, Christoph Falschlunger, Ronald Micura, and Kathrin Breuker. "The effect of adenine protonation on RNA phosphodiester backbone bond cleavage elucidated by deaza-nucleobase modifications and mass spectrometry." Nucleic Acids Research 47, no. 14 (2019): 7223–34. http://dx.doi.org/10.1093/nar/gkz574.

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Abstract The catalytic strategies of small self-cleaving ribozymes often involve interactions between nucleobases and the ribonucleic acid (RNA) backbone. Here we show that multiply protonated, gaseous RNA has an intrinsic preference for the formation of ionic hydrogen bonds between adenine protonated at N3 and the phosphodiester backbone moiety on its 5′-side that facilitates preferential phosphodiester backbone bond cleavage upon vibrational excitation by low-energy collisionally activated dissociation. Removal of the basic N3 site by deaza-modification of adenine was found to abrogate prefe

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Mardani, Zahra, Sima Dorjani, Keyvan Moeini, et al. "A novel ligand transfer reaction: Transferring an N3-donor amine ligand from Ni(II) to Cu(II)—structural, spectral, theoretical, and docking studies." Journal of Chemical Research 43, no. 9-10 (2019): 330–39. http://dx.doi.org/10.1177/1747519819863134.

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Two complexes of N1-(2-aminoethyl)propane-1,3-diamine (AEPD), [Ni(AEPD)2](NO3)2 (1) and [Cu2( μ-Cl)2(AEPD)2](NO3)2·2H2O (2), are prepared and identified by elemental analysis, Fourier transform infrared spectroscopy and UV–Vis spectroscopy, and single-crystal X-ray diffraction (for 2). Spectral and structural data reveal that the AEPD ligand transfers from nickel to copper in the reaction between 1 and copper chloride. All coordination modes of the AEPD-based ligands are studied by analysis of the Cambridge Structural Database. The nickel atom in 1 has octahedral geometry (NiN6) while X-ray st

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Obradović, M. D., B. N. Grgur, and Lj M. Vračar. "Comparative Potentiodynamic Study of Nickel and Hydrogen Underpotential Deposition at Polycrystalline Platinum Electrode in Weak Acid and Neutral Solutions." Materials Science Forum 494 (September 2005): 241–46. http://dx.doi.org/10.4028/www.scientific.net/msf.494.241.

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Underpotential deposition of nickel and hydrogen on polycrystalline platinum in weak acid and neutral solutions (3.5 ≤ pH ≤ 7.0), with and without Ni2+-ions, has been examined using cyclic voltammetric technique in the range of temperature from 274 to 313 K. The nickel and hydrogen ad-atom surface coverages were calculated from the voltammetric adsorption and desorption charges. The Temkin isotherm was fitted for both underpotential depositions, and thermodynamic adsorption parameters were calculated for both atoms. The value of the bonding energy between hydrogen and surface in the presence o

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Opitz, Joachim, A. Stephen K. Hashmi, Burkhard Miehlich, and Michael Wölfle. "Electron-induced ionization of undeuterated and deuterated benzoic acid isopropyl esters and nicotinic acid isopropyl esters: Some implications for the mechanism of the McLafferty rearrangement." European Journal of Mass Spectrometry 26, no. 1 (2019): 3–24. http://dx.doi.org/10.1177/1469066719857994.

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Electron ionization mass spectra, ionization, and appearance energies and bond energies (as dissociation energies) are reported for benzoic acid-1-methyl-ethyl ester (BAIPE), benzoic acid-1-deutero-1-methyl-ethyl ester (BAIPED1), benzoic acid-2,2,2-trideutero-1-trideuteromethyl-ethyl ester (BAIPED6) as well as nicotinic acid-1-methyl-ethyl ester (NAIPE), nicotinic acid-1-deutero-1-methyl-ethyl ester (NAIPED1), and nicotinic acid-2,2,2-trideutero-1-trideuteromethyl-ethyl ester (NAIPED6). Ionization energies of 9.39 eV for BAIPE, 9.40 eV for BAIPED1, 9.26 eV for BAIPED6 as well as 9.70 eV for NA

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Arnold, Donald R., and Shelley A. Mines. "Radical ions in photochemistry. 21. The photosensitized (electron transfer) tautomerization of alkenes; the phenyl alkene system." Canadian Journal of Chemistry 67, no. 4 (1989): 689–98. http://dx.doi.org/10.1139/v89-105.

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Alkenes, conjugated with a phenyl group, can be converted to nonconjugated tautomers by sensitized (electron transfer) irradiation. For example, irradiation of an acetonitrile solution of the conjugated alkene 1-phenylpropene, the electron accepting photosensitizer 1,4-dicyanobenzene, the cosensitizer biphenyl, and the base 2,4,6-trimethylpyridine gave the nonconjugated tautomer 3-phenylpropene in good yield. Similarly, 2-methyl-1-phenylpropene gave 2-methyl-3-phenylpropene, and 1-phenyl-1-butene gaveE- and Z-1-phenyl-2-butene. The reaction also works well with cyclic alkenes. For example, 1-p

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Kudayarova, Tatyana V., Elena A. Danilova, Yuliya A. Piteva, Kristina E. Mochalina, and Maxim V. Dmitriev. "SYNTHESIS AND STRUCTURE OF 3,5-DIAMINO-1,2,4-TRIAZOLIUM TETRACHLORO-GALLATE." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 62, no. 4 (2019): 121–27. http://dx.doi.org/10.6060/ivkkt.20196204.6000.

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This paper discusses the synthesis and structure of a complex compound based on 3,5-diamino-1H-1,2,4-triazole (guanazole) with gallium ions, formed by the interaction of anhydrous gallium (III) chloride and guanazole in dried methanol. After distilling off the solvent under vacuum, the resulting product was washed with hexane, acetone. The target compound was extracted with acetonitrile, and slow evaporation of the latter at room temperature for three days resulted in beige-colored crystals, which were characterized by IR spectroscopy, elemental analysis, mass-spectrometry and X-ray diffractio

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Qiu, Jun, Guoqing Li, Dongliang Liu, et al. "Effect of Layer Charge Characteristics on the Distribution Characteristics of H2O and Ca2+ in Ca-Montmorillonites Interlayer Space: Molecular Dynamics Simulation." Materials 12, no. 14 (2019): 2318. http://dx.doi.org/10.3390/ma12142318.

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The charge characteristics of montmorillonite have significant effects on its hydration and application performances. In this study, a molecular dynamics simulation method was used to study the influence of the charge position and charge density of montmorillonite on the distribution of H2O and Ca2+ in layers. The results showed that when the layer charge is mainly derived from the substitution among ions in the tetrahedron, a large number of Hw and Ot are combined into a hydrogen bond in the interlayer, thus the water molecules are more compactly arranged and the diffusion of water molecules

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Philipp, Jule, and Ralf Ludwig. "Clusters of Hydroxyl-Functionalized Cations Stabilized by Cooperative Hydrogen Bonds: The Role of Polarizability and Alkyl Chain Length." Molecules 25, no. 21 (2020): 4972. http://dx.doi.org/10.3390/molecules25214972.

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We explore quantum chemical calculations for studying clusters of hydroxyl-functionalized cations kinetically stabilized by hydrogen bonding despite strongly repulsive electrostatic forces. In a comprehensive study, we calculate clusters of ammonium, piperidinium, pyrrolidinium, imidazolium, pyridinium, and imidazolium cations, which are prominent constituents of ionic liquids. All cations are decorated with hydroxy-alkyl chains allowing H-bond formation between ions of like charge. The cluster topologies comprise linear and cyclic clusters up to the size of hexamers. The ring structures exhib

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Jansukra, Piangkwan, Tanwawan Duangthongyou, Songwut Suramitr, Kittipong Chainok, and Boontana Wannalerse. "Synthesis, Crystal Structure and Optical Properties of 2-(3-(Hexyloxy)-5-Methylphenoxy)-N-(4-Nitrophenyl)acetamide for Anion Detection." Crystals 11, no. 6 (2021): 671. http://dx.doi.org/10.3390/cryst11060671.

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In this study, 2-(3-(hexyloxy)-5-methylphenoxy)-N-(4-nitrophenyl)acetamide (sensor L1) was synthesized and characterized by FT–IR, ESI–MS, 1H and 13C NMR spectroscopy, elemental analysis, and single crystal X-ray techniques. The crystal structure and space group of sensor L1 was monoclinic and P21, respectively. The crystal packing of sensor L1 was dominantly linked by two strong hydrogen bonds forming a six membered ring pattern. The binding properties of sensor L1 and various anions (F−, Cl−, Br−, CH3COO−, C6H5COO−, and H2PO4−) were investigated by UV–Vis and 1H NMR spectroscopy in DMSO. The

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Chemey, Alexander T., Chad M. McGuire, and Thomas E. Albrecht-Schmitt. "A rare positively charged nicotinic acid disulfide: 2,2′-dithiodinicotinic acid hydrochloride monohydrate." Acta Crystallographica Section E Crystallographic Communications 74, no. 6 (2018): 820–24. http://dx.doi.org/10.1107/s2056989018006916.

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The title compound {systematic name: 3-carboxy-2-[2-(3-carboxypyridin-2-yl)disulfan-1-yl)]pyridin-1-ium chloride monohydrate}, C12H9N2O4S2 +·Cl−·H2O, crystallizes in the triclinic space group P\overline{1}. A pair of 2-mercaptonicotinic acid moieties is connected by a 2,2′-disulfide bond with a dihedral angle of 78.79 (3)°. One of the N atom is protonated, as are both carboxylate groups, resulting in an overall +1 charge on the dimer. The structure comprises a zigzagging layer of the dimerized dithiodinicotinic acid rings, with charge-balancing chloride ions and water molecules between the lay

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Gray, Jonathon G., and David A. Case. "Refinement of RNA Structures Using Amber Force Fields." Crystals 11, no. 7 (2021): 771. http://dx.doi.org/10.3390/cryst11070771.

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Atomic models for nucleic acids derived from X-ray diffraction data at low resolution provide much useful information, but the observed scattering intensities can be fit with models that can differ in structural detail. Tradtional geometric restraints favor models that have bond length and angle terms derived from small molecule crystal structures. Here we explore replacing these restraints with energy gradients derived from force fields, including recently developed integral equation models to account for the effects of water molecules and ions that are not part of the explicit model. We comp

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Arnold, Donald R., and Shelley A. Mines. "Radical ions in photochemistry. 18. The photosensitized (electron transfer) tautomerization of alkenes; the 1,1-diphenyl alkene system." Canadian Journal of Chemistry 65, no. 9 (1987): 2312–14. http://dx.doi.org/10.1139/v87-384.

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The photosensitized (electron transfer) irradiation of several conjugated 1,1-diphenyl alkenes, in acetonitrile with 1,4-dicyanobenzene or 1-cyanonapthalene as electron accepting sensitizer and 2,6-lutidine as base, leads essentially quantitatively to tautomerization to the less stable unconjugated isomer(s). The proposed mechanism for this reaction involves formation of the alkene radical cation and sensitizer radical anion followed by deprotonation of the radical cation, reduction of the resulting radical to the ambident anion by back electron transfer from the radical anion, and reprotonati

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Efremov, A. N., and V. V. Sharutin. "Reactions of Pentaphenylantimony and Penta-Para-Tolylanimony with Calixarene [4-t-BuC6H2OH(S-2)]4." Bulletin of the South Ural State University series "Chemistry" 13, no. 1 (2021): 47–57. http://dx.doi.org/10.14529/chem210105.

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Pentaphenylantimony and penta-para-tolylantimony react with calixarene [4-t-BuC6H2OH(S-2)]4 (СArH) by way of arene elimination and formation of the [Ph4Sb]+[СAr]- × TolH (1), [p-Tol4Sb]+[CAr]- × H2O (2) ionic products with a yield up to 96%. The compound has been identified by IR spectroscopy and X-ray diffraction analysis. According to the X-ray diffraction data, compounds 1 and 2 are ionic complexes with solvate molecules of toluene (1) and water (2). The cation has a tetrahedral coordination of the antimony atom with aryl ligands at the polyhedron vertices; the anion is represented by the d

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Arnold, Donald R., Xinyao Du, and Jing Chen. "The effect of meta- or para-cyano substitution on the reactivity of the radical cations of arylalkenes and alkanes. Radical ions in photochemistry, Part 34." Canadian Journal of Chemistry 73, no. 3 (1995): 307–18. http://dx.doi.org/10.1139/v95-042.

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The effect of electron-withdrawing substituents, meta- or para-cyano, on the reactivity of the radical cation of arylalkenes and alkanes has been determined. The radical cations were generated by single electron transfer (set) to an electron-accepting photosensitizer. Three reactions were studied: (i) the addition of nucleophile to the radical cation of arylalkenes, (ii) cleavage of the benzylic carbon–carbon bond of the radical cation of arylalkanes; and (iii) the deprotonation of the benzylic carbon–hydrogen bond of the radical cation of arylalkanes. The radical cations of 4-(1-phenylethenyl

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McAuley, A., Lee Spencer, and P. R. West. "Kinetics and mechanism of the oxidation of benzenediols and ascorbic acid by bis(1,4,7-triazacyciononane)nickel(III) in aqueous perchlorate media." Canadian Journal of Chemistry 63, no. 6 (1985): 1198–203. http://dx.doi.org/10.1139/v85-204.

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The reactions of the outer-sphere electron transfer reagent, Ni(9-aneN3)23+, (bis(1,4,7-triazacyclononane)nickel(III) ion) with ascorbic acid, hydroquinone, catechol, and resorcinol have been investigated. The absence of any proton related equilibria with the oxidant provides a means of ascribing the observed inverse hydrogen ion dependences to reactions of the dissociated ascorbate or quinolate ions, (HA−). The data are consistent with the rate-determining one-electron transfer reactions:[Formula: see text]followed by rapid oxidation of the radical ions formed. In the reaction with ascorbic a

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Bianchi, Federico, Olga Garmash, Xucheng He, et al. "The role of highly oxygenated molecules (HOMs) in determining the composition of ambient ions in the boreal forest." Atmospheric Chemistry and Physics 17, no. 22 (2017): 13819–31. http://dx.doi.org/10.5194/acp-17-13819-2017.

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Abstract. In order to investigate the negative ions in the boreal forest we have performed measurements to chemically characterise the composition of negatively charged clusters containing highly oxygenated molecules (HOMs). Additionally, we compared this information with the chemical composition of the neutral gas-phase molecules detected in the ambient atmosphere during the same period. The chemical composition of the ions was retrieved using an atmospheric pressure interface time-of-flight mass spectrometer (APi-TOF-MS) while the gas-phase neutral molecules (mainly sulfuric acid and HOMs) w

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