Development of Abraham model IL-specific correlations for N-triethyl(octyl)ammonium bis(fluorosulfonyl)imide and 1-butyl-3-methylpyrrolidinium bis(fluorosulfonyl)imide

ABSTRACT

Abraham model correlations are derived for describing gas-to-ionic liquid and water-to-ionic liquid partition coefficients from published experimental data for solutes dissolved in both N-triethyl(octyl)ammonium bis(fluorosulfonyl)imide and 1-butyl-3-methyl-pyrrolidinium bis(fluorosulfonyl)imide. Derived Abraham model correlations describe the observed partition coefficient data to within 0.13 log units. As part of the current study the existing equation coefficients for the N-triethyl(octyl)ammonium cation were updated and reported for the first time were equation coefficients for the bis(trifluorosulfonyl)imide anion.     

(η2-Allyl­ammonium)­aqua­bis­(sulfam­ato-N)copper(I)

The Cu^I atom in the title complex, [Cu(NH₂SO₃)₂(C₃H₈N)(H₂O)], is coordinated by the C=C bond of the allyl­ammonium cation, two N atoms of the sulfamate anions and the O atom of the H₂O mol­ecule in the apical position. Thus, the central atom is in a distorted trigonal–pyramidal environment. Strong N—H⃛O and O—H⃛O contacts connect separate moieties of the complex into a three-dimensional framework. The title compound is representative of hitherto unknown copper(I)–sulfamate π-complexes.     

EPR of vanadyl impurity in zinc ammonium trihydrogen bis(orthophosphate) monohydrate single crystal

The electron paramagnetic resonance spectroscopic investigation of VO(II)-doped zinc ammonium trihydrogen bis(orthophosphate) monohydrate single crystal has been carried out at 300K. The single crystal, rotated along the three orthogonally crystallographic axes, have yielded spin Hamiltonian parameters g and A as: g(xx)=1.978, g(yy)=1.974, g(zz)=1.925 and A(xx)=7.4, A(yy)=7.8, A(zz)=19.4 mT. These spin Hamiltonian parameters reflect a slight deviation from axially symmetry to rhombic, which is elucidated by the interstitial occupation of the vanadyl ion. The isofrequency plots and EPR spectra at few orientations have been simulated using the calculated spin Hamiltonian parameters. The Fermi contact parameter (kappa) and dipolar interaction parameter (P) have been calculated as 0.857 and -128 x 10(-4)cm(-1), respectively. The percentage of metaloxygen bond has been identified as 20%.     

Synthesis and applications of novel bis(ammonium) chiral ionic liquids derived from isomannide

Carbohydrate-based novel bis(ammonium) chiral ionic liquids have been synthesized by following a straightforward protocol using isomannide as the substrate. Their applications in chiral discrimination and optical resolution of racemates have been established.     

Molecular dynamics simulation of the ionic liquid N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide

Thermodynamics, structure, and dynamics of an ionic liquid based on a quaternary ammonium salt with ether side chain, namely, N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide, MOENM2E TFSI, are investigated by molecular dynamics (MD) simulations. Average density and configurational energy of simulated MOENM2E TFSI are interpreted with models that take into account empirical ionic volumes. A throughout comparison of the equilibrium structure of MOENM2E TFSI with previous results for the more common ionic liquids based on imidazolium cations is provided. Several time correlation functions are used to reveal the microscopic dynamics of MOENM2E TFSI. Structural relaxation is discussed by the calculation of simultaneous space-time correlation functions. Temperature effects on transport coefficients (diffusion, conductivity, and viscosity) are investigated. The ratio between the actual conductivity and the estimate from ionic diffusion by the Nernst-Einstein equation indicates that correlated motion of neighboring ions in MOENM2E TFSI is similar to imidazolium ionic liquids. In line with experiment, Walden plot of conductivity and viscosity indicates that simulated MOENM2E TFSI should be classified as a poor ionic liquid.     

Molecular structure and bonding properties of bis(1-methylimidazole)bis(perchlorato)bis(pyridineN-oxide)copper(II)

Summary The crystal and molecular structure of bis(1-methylimidazole)bis(perchlorato)bis(pyridineN-oxide)copper(II) have been determined using three-dimensional x-ray diffraction data. The complex crystallizes in space group P2₁/c with Z=2. The cell dimensions area=9.355(3),b=14.363(4),c=9.698(4) Å, and =106.40(3)^o. Least-squares refinement of the structure has yielded a final R value of 0.049 for 1235 independent reflections. The centrosymmetric structure consists oftrans pairs of 1-methylimidazole and pyridineN-oxide figands forming a square planar geometry with Cu–N and Cu–O bond lengths of 1.963(4) Å and 1.948(4) Å, respectively. The two perchlorate ions are located above and below the square plane with Cu–O distances of 2.590(5) Å. The uv-vis and i.r. spectra and bonding properties of the title compound are discussed with reference to the structure.     

Hexafluorosilicates of bis(carboxypyridinium) and bis(2-carboxyquinolinium)

The preparation and characterization of three isomeric carboxypyridinium and carboxyquinolinium hexafluorosilicate salts is described. The salts of the general formulas (LH)₂[SiF₆] (I-III, L = 2-carboxypyridine, 3-carboxypyridine, 4-carboxypyridine) and (LH)₂[SiF₆]·2H₂O (IV, L = 2-carboxyquinoline) were prepared from the protonation reaction of the corresponding pyridine carbonic acid by the fluorosilicic acid. The compounds were characterized by IR, mass-spectrometry, thermogravimetric analysis, solubility data, and in the case of III by X-ray crystallography. The relationship between the salts solubility and the H-bonding system was analysed.