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Ingmar Persson - One of the best experts on this subject based on the ideXlab platform.

  • Structural Study of the N,N '-Dimethylpropyleneurea Solvated Lanthanoid(III) Ions in Solution and Solid State with an Analysis of the Ionic Radii of Lanthanoid(III) Ions
    'American Chemical Society (ACS)', 2010
    Co-Authors: Daniel Lundberg, Ingmar Persson, Lars Eriksson, Paola D'angelo, Simone De Panfilis
    Abstract:

    The structures of the N,N'-dimethylpropyleneurea (dmpu) Solvated lanthanoid(III) ions have been studied in dmpu solution (La-Nd, Sm-Lu) and in solid iodide salts (La-Nd, Sm, Gd-Lu) by extended X-ray absorption fine structure (EXAFS), and single crystal X-ray diffraction (La, Pr, Nd, Gd, Tb, Er, Yb, and Lu); the EXAFS studies were performed on both K and L(III) absorption edges. Because of the space-demanding properties of dmpu upon coordination, dmpu Solvated metal ions often show coordination numbers lower than those found in corresponding hydrates and Solvates of oxygen donor solvents without steric requirements beyond the size of the donor atom. All lanthanoid(III) ions are seven-coordinate in solution, except lutetium(III) which is six-coordinated in regular octahedral fashion, whereas in the solid iodide salts the dmpu Solvated lanthanoid(III) ions are all six-coordinate in regular octahedral fashion, A comparison of Ln-O bond lengths in a large number of lanthanoid(III) complexes with neutral oxygen donor ligands and different configurations shows that the metal ion-oxygen distance is specific for each coordination number with a narrow bond distance distribution. This also shows that the radius of the coordinated oxygen atom in these compounds can be assumed to be 1.34 angstrom as proposed for coordinated water, while for ethers such as tetrahydrofuran (thf) it is somewhat larger. Using this atomic radius of oxygen in coordinated water molecules, we have calculated the ionic radii of the lanthanoid(III) ions in four- to nine-coordination and evaluated using the bond lengths reported for homo- and heteroleptic complexes in oxygen donor Solvates in solution and solid state. This yields new and revised ionic radii which in some instances are significantly different from the ionic radii normally referenced in the literature, including interpolated values for the elusive promethium(III) ion

  • crystal structure of lead ii acetylacetonate and the structure of the acetylacetone Solvated lead ii ion in solution studied by large angle x ray scattering
    Dalton Transactions, 2006
    Co-Authors: Krzysztof Lyczko, Jerzy Narbutt, Beata Paluchowska, Jan K Maurin, Ingmar Persson
    Abstract:

    The crystal structure of bis(acetylacetonato)lead(II) and the structure of the acetylacetone Solvated lead(II) ion in solution have been determined by single-crystal X-ray diffraction and large-angle X-ray scattering (LAXS), respectively. The acetylacetone is deprotonated and acts as a bidentate anionic ligand (acac−) in the solid Pb(acac)2 compound. The lead(II) ion binds four oxygen atoms strongly in a nearly flat pyramidal configuration with Pb–O bond lengths in the range 2.32–2.37 A, and additionally three oxygens from neighboring complexes at 3.01–3.26 A. Acetylacetone acts as a solvent (Hacac) at dissolution of lead(II) trifluoromethanesulfonate forming a pentaSolvate with a mean Pb–O bond distance of 2.724(5) A. The 6s2 lone electron pair on the lead(II) ion becomes stereochemically active in the crystalline acetylacetonate complex, while it is inactive in the Solvate in solution. The solution was also analysed using IR and 1H NMR spectroscopy.

  • coordination chemistry of the Solvated agi and aui ions in liquid and aqueous ammonia trialkyl and triphenyl phosphite and tri n butylphosphine solutions
    Inorganic Chemistry, 2006
    Co-Authors: Kersti B Nilsson, Ingmar Persson, Vadim G Kessler
    Abstract:

    The coordination chemistry of Solvated AgI and AuI ions has been studied in some of the most strong electron-pair donor solvents, liquid and aqueous ammonia, and the P donor solvents triethyl, tri-n-butyl, and triphenyl phosphite and tri-n-butylphosphine. The Solvated AgI ions have been characterized in solution by means of extended X-ray absorption fine structure (EXAFS), Raman, and 107Ag NMR spectroscopy and the solid Solvates by means of thermogravimetry and EXAFS and Raman spectroscopy. The AgI ion is two- and three-coordinated in aqueous and liquid ammonia solutions with mean Ag−N bond distances of 2.15(1) and 2.26(1) A, respectively. The crystal structure of [Ag(NH3)3]ClO4·0.47 NH3 (1) reveals a regular trigonal-coplanar coordination around the AgI ion with Ag−N bond distances of 2.263(6) A and a Ag···Ag distance of 3.278(2) A separating the complexes. The decomposition products of 1 have been analyzed, and one of them, [Ag(NH3)2]ClO4, has been structurally characterized by means of EXAFS, showing [...

  • the coordination chemistry of copper i in liquid ammonia trialkyl and triphenyl phosphite and tri n butylphosphine solution
    Dalton Transactions, 2004
    Co-Authors: Kersti B Nilsson, Ingmar Persson
    Abstract:

    The coordination chemistry of the Solvate complexes of the relatively soft electron-pair acceptor copper(I) has been studied in solution and solid state in seven solvents with strong electron-pair donor properties, liquid ammonia, trimethyl, triethyl, triisopropyl, tri-n-butyl and triphenyl phosphite, and tri-n-butylphosphine. The Solvate complexes have been characterised by means of EXAFS and 63Cu NMR spectroscopy, and in some cases also by 65Cu NMR spectroscopy. The copper(I) ion is three-coordinated, most probably in a coplanar trigonal fashion, in liquid ammonia with a mean Cu–N bond distance of 2.00(1) A. No 63Cu NMR signal has been detected from the ammonia Solvated copper(I) ion in liquid ammonia, which supports a three-coordination. The phosphite and phosphine Solvated copper(I) ions are tetrahedral with Cu–P bond distances in the range 2.24–2.28 A in both solution and solid state as determined by EXAFS spectroscopy. The tetrahedral configuration of these complexes has been confirmed by 63Cu and 65Cu NMR spectroscopy through the J(63Cu–31P) and J(65Cu–31P) couplings. The fact that two of the investigated complexes, [Cu(P(OC6H5)3)4]+ and [Cu(P(C4H9)3)4]+, are 63Cu and 65Cu NMR silent is probably caused by a significantly angular distorted tetrahedral configuration.

  • a structural study of the hydrated and the dimethylsulfoxide n n dimethylpropyleneurea acetonitrile pyridine and n n dimethylthioformamide Solvated nickel ii ion in solution and solid state
    Inorganica Chimica Acta, 2003
    Co-Authors: Olof Kristiansson, Ingmar Persson, Dorota Bobicz
    Abstract:

    Abstract The structure of the Solvated nickel(II) ion has been studied in solution by EXAFS in a series of solvents with different coordinating properties. The solvents studied are water, dimethylsulfoxide, N,N′-dimethylpropyleneurea (oxygen donors), acetonitrile, pyridine (nitrogen donors) and N,N-dimethylthioformamide (sulfur donor). A number of solid Solvate structures has been determined crystallographically, hexakis(dimethylsulfoxide)nickel(II) perchlorate, [Ni(OS(CH3)2)6](ClO4)2, tetrakis(dimethylsulfoxide)bis(N,N′-dimethylpropyleneurea)nickel(II) perchlorate, [Ni(OS(CH3)2)4(OCN2(CH3)2(CH2)3)2](ClO4)2, tetrakis(pyridine)bis(trifluoromethanesulfonato)nickel(II), [Ni(NC5H5)4(O3SCF3)2], bisaquatetrakis(pyridine)nickel(II) perchlorate pyridine Solvate, Ni(NC5H5)4(OH2)2(ClO4)2·C5H5N, and hexakis(N,N-dimethylthioformamide)nickel(II) perchlorate, [Ni(SCHN(CH3)2)6](ClO4)2, in order to be used as model compounds in the EXAFS studies of the solutions. The hydrated and the dimethylsulfoxide, acetonitrile and N,N-dimethylthioformamide Solvated nickel(II) ions are all octahedral in solution with Nisolvent bond distances of 2.055(2), 2.064(2), 2.062(2) and 2.454(2) A, respectively. Pyridine has too low permittivity to allow dissociation of nickel(II) salts. The nickel(II) trifluoromethanesulfonate complex is Solvated by four pyridines in the equatorial plane with two oxygen atoms from the trifluoromethanesulfonate anions in the axial positions completing the octahedron, and the perchlorate salt takes up water very easily, forming a bisaqua(tetrakispyridine)nickel(II) Solvate in both solid state and pyridine solution. The NiN and NiO bond distances are approximately 2.10 A in these complexes. The nickel(II) ion is five-coordinated, probably in square-pyramidal fashion, in N,N′-dimethylpropyleneurea with a mean NiO bond distance of 2.000(2) A. The reason for this lower coordination number is certainly sterical due to the bulkiness of the N,N′-dimethylpropyleneurea molecule. The octahedral complexes with oxygen and sulfur donor solvents are green, while with nitrogen donor solvents they are blue due to different ligand field splitting ability versus the nickel(II) ion. The five-coordinated N,N′-dimethylpropyleneurea Solvated nickel(II) ion has a deep red color.

Vadim Yu Kukushkin - One of the best experts on this subject based on the ideXlab platform.

  • lasagna type arrays with halide nitromethane cluster filling the first recognition of the hal hch2no2 hal cl br i hydrogen bonding
    Dalton Transactions, 2012
    Co-Authors: Pavel V Gushchin, Matti Haukka, Vadim Yu Kukushkin, Maxim L Kuznetsov, Qian Wang, Andrey A Karasik, Galina L Starova
    Abstract:

    The previously predicted ability of the methyl group of nitromethane to form hydrogen bonding with halides is now confirmed experimentally based on X-ray data of novel nitromethane Solvates followed by theoretical ab initio calculations at the MP2 level of theory. The cationic (1,3,5-triazapentadiene)PtII complexes [Pt{HNC(NC5H10)N(Ph)C(NH2)NPh}2](Cl)2, [1](Hal)2 (Hal = Cl, Br, I), and [Pt{HNC(NC4H8O)N(Ph)C(NH2)NPh}2](Cl)2, [2](Cl)2, were crystallized from MeNO2-containing systems providing nitromethane Solvates studied by X-ray diffraction. In the crystal structure of [1][(Hal)2(MeNO2)2] (Hal = Cl, Br, I) and [2][(Cl)2(MeNO2)2], the Solvated MeNO2 molecules occupy vacant spaces between lasagna-type layers and connect to the Hal− ion through a weak hydrogen bridge via the H atom of the methyl thus forming, by means of the Hal−⋯HCH2NO2 contact, the halide–nitromethane cluster “filling”. The quantum-chemical calculations demonstrated that the short distance between the Hal− anion and the hydrogen atom of nitromethane in clusters [1][(Hal)2(MeNO2)2] and [2][(Cl)2(MeNO2)2] is not just a consequence of the packing effect but a result of the moderately strong hydrogen bonding.

  • 1 3 5 triazapentadiene nickel ii complexes derived from a ketoxime mediated single pot transformation of nitriles
    European Journal of Inorganic Chemistry, 2010
    Co-Authors: Maximilian N Kopylovich, Alexander M Kirillov, Ekaterina A Tronova, Matti Haukka, Vadim Yu Kukushkin, Armando J L Pombeiro
    Abstract:

    A series of cationic (2+) [Ni{HN=C(R)NHC(R)=NH}2](X)2 {R = 4-(Cl)C6H4 (1), 3-(NC)C6H4 (3), 4-(NC)C6H4 (4) and Me (7); X = Cl– (1, 3, 4) or MeCOO–·H2O (7)} and neutral [Ni{HN=C(R)NC(R)=NH}2](Solvate) {R = 3-(Cl)-4-py (2), 3-py (5) and 4-py (6); Solvate = MeOH and/or H2O; py = pyridyl} N,N-chelating bis(1,3,5-triazapentadiene/ato)nickel(II) [Ni(tap)2]2+/0 complexes has been easily generated by a ketoxime-mediated single-pot reaction of a nickel(II) salt [NiCl2·2H2O or Ni(MeCOO)2·4H2O] with 4-chlorobenzonitrile, isophthalonitrile, terephthalonitrile, acetonitrile, 2-chloro-4-cyanopyridine, 3-cyanopyridine or 4-cyanopyridine, respectively. The obtained compounds have been characterized by IR, 1H and 13C{1H} NMR spectroscopy, FAB-MS(+) or ESI-MS(+), elemental analyses and single-crystal X-ray diffraction [for 7 and Solvated mono- {1a·(Me2CO)0.33·(MeOH)0.67} and bis-deprotonated (2b·2Me2CO, 4b·CHCl3, 5b·Me2CO and 6b·MeOH) products, formed upon recrystallization of 1, 2, 4, 5 and 6, respectively]. The crystal structures of all compounds bear similar monomeric Ni(tap)2 units with a nearly square-planar geometry. In addition, the structure of 7 features the formation of infinite 1D zig-zag water–acetate chains {[(H2O)2(MeCOO)2]2–}n, which multiply interact with the [Ni(tap)2]2+ cations to generate a 2D hydrogen-bonded supramolecular assembly.

Andrew A Gewirth - One of the best experts on this subject based on the ideXlab platform.

  • effect of the hydrofluoroether cosolvent structure in acetonitrile based Solvate electrolytes on the li solvation structure and li s battery performance
    ACS Applied Materials & Interfaces, 2017
    Co-Authors: Minjeong Shin, Zhengcheng Zhang, Hengliang Wu, Badri Narayanan, Rajeev S Assary, Richard T Haasch, Shuo Zhang, Larry A Curtiss, Andrew A Gewirth
    Abstract:

    We evaluate hydrofluoroether (HFE) cosolvents with varying degrees of fluorination in the acetonitrile-based Solvate electrolyte to determine the effect of the HFE structure on the electrochemical performance of the Li–S battery. Solvates or sparingly solvating electrolytes are an interesting electrolyte choice for the Li–S battery due to their low polysulfide solubility. The Solvate electrolyte with a stoichiometric ratio of LiTFSI salt in acetonitrile, (MeCN)2–LiTFSI, exhibits limited polysulfide solubility due to the high concentration of LiTFSI. We demonstrate that the addition of highly fluorinated HFEs to the Solvate yields better capacity retention compared to that of less fluorinated HFE cosolvents. Raman and NMR spectroscopy coupled with ab initio molecular dynamics simulations show that HFEs exhibiting a higher degree of fluorination coordinate to Li+ at the expense of MeCN coordination, resulting in higher free MeCN content in solution. However, the polysulfide solubility remains low, and no cr...

  • effect of hydrofluoroether cosolvent addition on li solvation in acetonitrile based Solvate electrolytes and its influence on s reduction in a li s battery
    ACS Applied Materials & Interfaces, 2016
    Co-Authors: Hengliang Wu, Minjeong Shin, Larry A Curtiss, Lei Cheng, Mahalingam Balasubramanian, Kevin G Gallagher, Andrew A Gewirth
    Abstract:

    Li–S batteries are a promising next-generation battery technology. Due to the formation of soluble polysulfides during cell operation, the electrolyte composition of the cell plays an active role in directing the formation and speciation of the soluble lithium polysulfides. Recently, new classes of electrolytes termed “Solvates” that contain stoichiometric quantities of salt and solvent and form a liquid at room temperature have been explored due to their sparingly solvating properties with respect to polysulfides. The viscosity of the Solvate electrolytes is understandably high limiting their viability; however, hydrofluoroether cosolvents, thought to be inert to the Solvate structure itself, can be introduced to reduce viscosity and enhance diffusion. Nazar and co-workers previously reported that addition of 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether (TTE) to the LiTFSI in acetonitrile Solvate, (MeCN)2–LiTFSI, results in enhanced capacity retention compared to the neat Solvate. Here, we ev...

Kersti B Nilsson - One of the best experts on this subject based on the ideXlab platform.

  • coordination chemistry of the Solvated agi and aui ions in liquid and aqueous ammonia trialkyl and triphenyl phosphite and tri n butylphosphine solutions
    Inorganic Chemistry, 2006
    Co-Authors: Kersti B Nilsson, Ingmar Persson, Vadim G Kessler
    Abstract:

    The coordination chemistry of Solvated AgI and AuI ions has been studied in some of the most strong electron-pair donor solvents, liquid and aqueous ammonia, and the P donor solvents triethyl, tri-n-butyl, and triphenyl phosphite and tri-n-butylphosphine. The Solvated AgI ions have been characterized in solution by means of extended X-ray absorption fine structure (EXAFS), Raman, and 107Ag NMR spectroscopy and the solid Solvates by means of thermogravimetry and EXAFS and Raman spectroscopy. The AgI ion is two- and three-coordinated in aqueous and liquid ammonia solutions with mean Ag−N bond distances of 2.15(1) and 2.26(1) A, respectively. The crystal structure of [Ag(NH3)3]ClO4·0.47 NH3 (1) reveals a regular trigonal-coplanar coordination around the AgI ion with Ag−N bond distances of 2.263(6) A and a Ag···Ag distance of 3.278(2) A separating the complexes. The decomposition products of 1 have been analyzed, and one of them, [Ag(NH3)2]ClO4, has been structurally characterized by means of EXAFS, showing [...

  • the coordination chemistry of copper i in liquid ammonia trialkyl and triphenyl phosphite and tri n butylphosphine solution
    Dalton Transactions, 2004
    Co-Authors: Kersti B Nilsson, Ingmar Persson
    Abstract:

    The coordination chemistry of the Solvate complexes of the relatively soft electron-pair acceptor copper(I) has been studied in solution and solid state in seven solvents with strong electron-pair donor properties, liquid ammonia, trimethyl, triethyl, triisopropyl, tri-n-butyl and triphenyl phosphite, and tri-n-butylphosphine. The Solvate complexes have been characterised by means of EXAFS and 63Cu NMR spectroscopy, and in some cases also by 65Cu NMR spectroscopy. The copper(I) ion is three-coordinated, most probably in a coplanar trigonal fashion, in liquid ammonia with a mean Cu–N bond distance of 2.00(1) A. No 63Cu NMR signal has been detected from the ammonia Solvated copper(I) ion in liquid ammonia, which supports a three-coordination. The phosphite and phosphine Solvated copper(I) ions are tetrahedral with Cu–P bond distances in the range 2.24–2.28 A in both solution and solid state as determined by EXAFS spectroscopy. The tetrahedral configuration of these complexes has been confirmed by 63Cu and 65Cu NMR spectroscopy through the J(63Cu–31P) and J(65Cu–31P) couplings. The fact that two of the investigated complexes, [Cu(P(OC6H5)3)4]+ and [Cu(P(C4H9)3)4]+, are 63Cu and 65Cu NMR silent is probably caused by a significantly angular distorted tetrahedral configuration.

Reginald B H Tan - One of the best experts on this subject based on the ideXlab platform.

  • The Solvates of sulfamerazine: structural, thermochemical, and desolvation studies
    CrystEngComm, 2012
    Co-Authors: Srinivasulu Aitipamula, Pui Shan Chow, Reginald B H Tan
    Abstract:

    The ability of an antibacterial agent, sulfamerazine (SMZ), to form Solvates is investigated. Six Solvates, with the solvents 1,4-dioxane (1:1 and 1:0.5), dimethylacetamide, dimethylformamide, cyclopentanone and 3-picoline, were identified and characterized by various analytical techniques, namely, differential scanning calorimetry, thermogravimetric analysis, and X-ray diffraction. Crystal structure analysis revealed a dimer via a pair of intermolecular N–H⋯N hydrogen bonds between two molecules of SMZ and extended hydrogen bonded networks mediated by the solvent molecules. The conformationally flexible SMZ molecule adopts different conformations in the crystal structures. Thermal analysis established the stability and confirmed molar ratios of the reported Solvates. Crystal structures of the sulfonamide drugs were retrieved from the Cambridge Structural Database (CSD) and analyzed to rationalize the factors that favour the Solvate formation in sulfonamide drugs. It was found that the CSD statistics under-represent the true prevalence of Solvates and polymorphs of sulfonamide drugs, and solvents that contain hydrogen bond acceptor groups have higher likelihood of forming Solvates with sulfonamide drugs. Furthermore, a one-dimensional hydrogen bond chain motif was predominantly observed in the crystal structures of Solvates/hydrates.

  • Solvates and polymorphic phase transformations of 2 chloro 4 nitrobenzoic acid
    CrystEngComm, 2011
    Co-Authors: Srinivasulu Aitipamula, Pui Shan Chow, Reginald B H Tan
    Abstract:

    A previously unknown monohydrate and five Solvates of an anti-HIV agent, 2-chloro-4-nitrobenzoic acid (CNBA), were discovered and characterized by various analytical techniques such as powder X-ray diffraction, single-crystal X-ray diffraction, differential scanning calorimetry, and thermogravimetric analysis. The Solvates were readily obtained from the solvents 1,4-dioxane, dimethylsulfoxide, acetophenone, p-xylene and mesitylene. In the crystal structures of three of the Solvates (1,4-dioxane, p-xylene and mesitylene Solvates) the CNBA molecules form an acid-acid dimer motif and such motifs are stabilized via π⋯π stacking interactions. Slurry experiments confirmed the thermodynamic stability of Form I at room temperature. The results of desolvation experiments and a comparison of the crystal structures of the hydrate/Solvates and the pure polymorphs indicate that the desolvation product does not necessarily contain a similar crystal structure to the Solvate. Grinding experiments with catalytic amounts of various solvents suggest that Form II converts to Form I in most cases and both forms convert to the hydrate upon grinding with water. Grinding with 1,4-dioxane and mesitylene results in Solvates and they transform to the more stable Form I upon extended grinding of 60 min.