A computational methodology for designing ionic liquids (ILs) with an enhanced water absorption capacity to be used in absorptionrefrigeration systems is presented here. It is based on increasing the hydrogen bond (HB)-acceptor ability of the anion and combining it with a cation that presents a weak cation–anion interaction. Employing this strategy, we identified and prepared three novel dianio...

We have investigated table salt and other alkali metal chloride monomers, ClM, and (distorted) cubic tetramers, (ClM)(4), with M = Li, Na, K, and Rb, using density functional theory (DFT) at the BP86/TZ2P level. Our objectives are to determine how the structure and thermochemistry (e.g., Cl-M bond lengths and strengths, oligomerization energies, etc.) of alkali metal chlorides depend on the met...

A M2L4 cage with D4 symmetry was self-assembled from four anthracene-bridged benzimidazole ligands and two Pd(II) ions. The cage features a concise hydrophobic pocket wrapped up by the anthracene walls with eight hydrogen-bond donors pointing inward, which provide a specific binding site for nitrate, with a binding affinity at least two orders of magnitude higher than all the other anions scree...

The title ionic compound, C16H36N(+)·C10H20B10N3O3(-), consists of a tetra-butyl-ammonium cation and a closo-deca-borate cluster anion, which is bound to the substituted 2,3-dihydro-1,2,4-oxadiazole ring through a B-N bond [1.540 (2) Å]. The distances between connected B atoms in the deca-borate cluster range from 1.689 (2) to 1.844 (2) Å. The 2,3-dihydro-1,2,4-oxadiazole ring adopts an envelop...

The mol-ecule of the title compound, C11H15NO, contains a cyclo-hexa-none ring, three defined stereocenters and an exocyclic double bond. The crystal structure is the result of a study on the Michael addition reaction of (S)-carvone with sodium cyanide using ionic liquids as the reaction medium and so the absolute configuration is known from the chemistry. The six-membered ring is in a chair co...

We demonstrate a method for determining the full three-dimensional molecular-frame photoelectron angular distribution in polyatomic molecules using methane as a prototype. Simultaneous double Auger decay and subsequent dissociation allow measurement of the initial momentum vectors of the ionic fragments and the photoelectron in coincidence, allowing full orientation by observing a three-ion dec...

The title compound, C8H13N2O + H2PO4, is an ionic salt. The organic species is protonated at the N atom of the dimethylaminomethyl group. The dihydrogenphosphate moieties are connected into in®nite chains by way of OÐH O links. The H2PO4 ÿ group also makes an OÐH N hydrogen bond to the pyridine N atom of the organic species. The organic cations crosslink the phosphate chains into a three-dimens...

A classification of the hydrogen fluoride H-F-bonded interactions comprising a large number of molecules has been proposed by Espinosa et al. [J. Chem. Phys. 117, 5529 (2002)] based on the ratio /Vr(c)/ / Gr(c) where /Vr(c)/ is the magnitude of the local potential-energy density and Gr(c) is the local kinetic-energy density, each evaluated at a bond critical point r(c). A calculation of the rat...

In the title mol-ecular salt, (C(11)H(16)NO)[FeCl(4)], an intra-molecular N-H⋯O hydrogen bond in the cation generates an S(6) loop and the conformation of the C(=O)-C-C-N chain is gauche [torsion angle = 57.0 (6)°]. The anion is a near-regular tetra-hedron [range of Cl-Fe-Cl angles = 107.93 (8)-112.13 (10)°]. There are no directional inter-ionic bonds in the crystal.

In this paper the results of X-ray diffraction experiments of Ln-Si-Al-O-N (Ln = La, Gd, Yb) glasses are presented. Total structure factors and pair correlation functions allow the determination of the first coordination sphere of Ln atoms. The bond lengths observed correspond to the ionic radii of the Ln-ions surrounded by oxygen and nitrogen atoms. The presence of non-bridging nitrogen is dis...