Search results for "SOLVENT"
showing 10 items of 1395 documents
Solvent Exchange in Thermally Stable Resorcinarene Nanotubes
2006
The assembly of C-methyl resorcinarene into a tubular supramolecular solid-state structure, its thermal stability, and its hosting properties are reported. Careful control of the crystallisation conditions of C-methyl resorcinarene and 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane (1,4-dimethyl DABCO) dibromide leads to a formation of two crystallographically different, but structurally very similar, solid-state nanotube structures. These structures undergo a remarkable variety of supramolecular interactions, which lead to the formation of 0.5 nm diameter nonpolar tubes through the crystal lattice. The formation of these tubes is templated by suitably sized small alcohols, namely, n-propano…
Role of Solvent on Protein-Matrix Coupling in MbCO Embedded in Water-Saccharide Systems: A Fourier Transform Infrared Spectroscopy Study
2006
AbstractEmbedding protein in sugar systems of low water content enables one to investigate the protein dynamic-structure function in matrixes whose rigidity is modulated by varying the content of residual water. Accordingly, studying the dynamics and structure thermal evolution of a protein in sugar systems of different hydration constitutes a tool for disentangling solvent rigidity from temperature effects. Furthermore, studies performed using different sugars may give information on how the detailed composition of the surrounding solvent affects the internal protein dynamics and structural evolution. In this work, we compare Fourier transform infrared spectroscopy measurements (300–20K) o…
Application of accelerated solvent extraction followed by gel performance chromatography and high-performance liquid chromatography for the determina…
2005
Accelerated solvent extraction (ASE) has been evaluated as a fast alternative to methanolic saponification for the extraction of 12 polycyclic aromatic hydrocarbons (PAHs) from mussel tissue. Several solvent systems and different operating conditions were investigated. The mixture dichloromethane-acetone (1:1, v/v) gave the best recoveries at 125 degrees C and 1500 psi, in a total time of 10 min. No yield difference was found between freeze-drying (Fd) or drying the wet mussel with diatomaceous earth (Ded) prior to extraction. The ASE method was validated using the standard reference material SRM 2977, a freeze-dried mussel tissue with naturally present organic contaminants. The performance…
Impulsive solvent heating probed by picosecond x-ray diffraction
2006
The time-resolved diffraction signal from a laser-excited solution has three principal components: the solute-only term, the solute-solvent cross term, and the solvent-only term. The last term is very sensitive to the thermodynamic state of the bulk solvent, which may change during a chemical reaction due to energy transfer from light-absorbing solute molecules to the surrounding solvent molecules and the following relaxation to equilibrium with the environment around the scattering volume. The volume expansion coefficient alpha for a liquid is typically approximately 1 x 10(-3) K(-1), which is about 1000 times greater than for a solid. Hence solvent scattering is a very sensitive on-line t…
Ionic liquids as solvents for the Knoevenagel condensation: understanding the role of solvent–solute interactions
2015
The Knoevenagel condensation in ionic liquids has been demonstrated as a strongly solvent-dependent process. The objective of this study was to establish a simple and descriptive trend of solvent–solute interactions that favour the Knoevenagel condensation in ionic liquid media. The reaction between 4-(dimethylamino)benzaldehyde and ethyl cyanoacetate in several imidazolium- and pyrrolidinium-based ionic liquids and one ionic liquid mixture was studied. The rate constants were rationalised by studying the change in the 1H NMR chemical shift of representative starting materials in the ionic liquids and the measurement and consideration of the Kamlet–Taft descriptors for each solvent. The hyd…
On the Formation and Desolvation Mechanism of Organic Molecule Solvates: A Structural Study of Methyl Cholate Solvates
2017
Solvate formation and the desolvation mechanism of 25 obtained methyl cholate solvates were rationalized using crystal structure analysis and study of the phase transformations. The facile solvate formation was determined to be associated with the possibility for more efficient packing in structures containing solvent molecules. Most of the obtained solvates crystallized in one of the six isostructural solvate groups, with solvent selection based on the solvent capability to provide particular intermolecular interactions along with appropriate size and shape. In crystal structures several different methyl cholate conformers were observed, as apparently more efficient packing could be achiev…
Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate
2012
The asymmetric unit of the title compound, C17H13Cl3N4O2·0.5C2H6OS, contains two almost identical molecules and one dimethyl sulfoxide (DMSO-d6) solvent molecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one molecule, and dihedral angles of 54.2 (4) and 81.2 (4)° in the other molecule, with the directly attached pyridine and trichlorophenyl rings, respectively. The dihedral angles of the pyridine and trichlorophenyl rings are 51.2 (4) and 52.0 (4)°, respectively. The crystal packing is characterized by intra- and intermolecular hydrogen bonds. The crystal is a nonmeroh…
Influence of Host-Guest and Host-Host Interactions on the Spin-Crossover 3D Hofmann-type Clathrates {FeII(pina)[MI(CN)2]2·xMeOH (MI = Ag, Au)
2019
[EN] The synthesis, structural characterization and magnetic properties of two new isostructural porous 3D compounds with the general formula {FeII(pina)[MI(CN)2]2}·xMeOH (x = 0¿5; pina = N-(pyridin-4-yl)isonicotinamide; MI = AgI and x ~ 5 (1·xMeOH); MI = AuI and x ~ 5 (2·xMeOH)) are presented. The single-crystal X-ray diffraction analyses have revealed that the structure of 1·xMeOH (or 2·xMeOH) presents two equivalent doubly interpenetrated 3D frameworks stabilized by both argentophilic (or aurophilic) interactions and interligand C¿O···HC H-bonds. Despite the interpenetration of the networks, these compounds display accessible void volume capable of hosting up to five molecules of methano…
Reversible Supracolloidal Self-Assembly of Cobalt Nanoparticles to Hollow Capsids and Their Superstructures
2017
| openaire: EC/FP7/291364/EU//MIMEFUN The synthesis and spontaneous, reversible supracolloidal hydrogen bond-driven self-assembly of cobalt nanoparticles (CoNPs) into hollow shell-like capsids and their directed assembly to higher order superstructures is presented. CoNPs and capsids form in one step upon mixing dicobalt octacarbonyl (Co2CO8) and p-aminobenzoic acid (pABA) in 1,2-dichlorobenzene using heating-up synthesis without additional catalysts or stabilizers. This leads to pABA capped CoNPs (core ca. 5nm) with a narrow size distribution. They spontaneously assemble into tunable spherical capsids (d≈50-200nm) with a few-layered shells, as driven by inter-nanoparticle hydrogen bonds th…
Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials.…
1997
The first molecular dynamics (MD) simulation of a chemical process in solution with an ab initio description of the reactant species and a classical representation of the solvent is presented. We study the dynamics of proton (deuterium) transfer in strongly hydrogen-bonded systems characterized by an energy surface presenting a double well separated by a low activation barrier. We have chosen the hydroxyl-water complex in liquid water to analyze the coupling between the reactive system and the environment. The proton is transferred from one well to the other with a frequency close to 1 ps−1 which is comparable to the low-frequency band associated to hindered translations, diffusional transl…