Structural and intermolecular interactions of solvatochromic probes 4-nitroaniline, 4-nitroanisole, and Reichardt's dye were investigated in the binary mixtures of 2-hydroxy ethylammonium formate as an ionic liquid with N,N-dimethyl formamide, dimethyl amine, and dimethyl sulfoxide. Solvatochromic parameters (ETN, normalized polarity parameter; pi*, dipolarity/polarizability; beta, hydrogen-bond acceptor basicity; alpha, hydrogen -bond donor acidity) were determined in ionic liquid mixtures at 25 degrees C using UV-vis spectroscopy. ETN parameters obtained from absorbance of Reichardt's dye within various mixtures of ionic liquid were observed to be higher than predicted values from ideal additive behavior. Synergistic solvation behavior for some mixtures was observed. The combined nearly ideal binary solvent/Redlich-Kister (CNIBS/R-K) equation was used for various parameters correlation to predict solvatochromic parameters. Preferential solvation model was applied for the first time in the ionic liquid mixtures to study solvent mixtures effects on solvation of indicators, and from these information solute-solvent and solvent-solvent interactions were interpreted. Preferential solvation (specific solute-solvent interactions) or the solvent-solvent interaction is the reason for deviation from ideal behavior of probes.

The influences of hydroxyl functional group (-OH) on the thermodynamic and structural properties of ionic liquids (ILs) composed of 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C2OHmim](+)) cation and the six different conventional anions, including [Cl](-), [NO3](-), [BF4](-), [PF6](-), [TfO](-), and [Tf2N](-) have been extensively investigated using classical molecular dynamics (MD) simulations combined with ab initio calculations over a wide range of temperature (298-550 K). The volumetric thermodynamic properties, enthalpy of vaporization, cohesive energy density, Hildebrand solubility parameter, and heat capacity at constant pressure were estimated at desired temperature. The simulated densities were in good agreement with the experimental data with a slight overestimation. The interionic interaction of selected ILs was also computed using both the MD simulations and ab initio calculations. It was found that the highest association of cation and anion is attributed to [C2OHmim][Cl] followed by [C2OHmim][NO3], and [C2OHmim][Tf2N] with the bulkiest anion has the weakest interionic interaction among chosen ILs. The similar trend of interactions energies was nearly observed from cohesive energy density results. Additional structural details were comprehensively yielded by calculating radial distribution functions (RDFs) and spatial distribution function (SDFs) at 358 K. The most stable configurations of isolated and dimer ion pairs of these ILs were in excellent consistency with RDFs and SDFs results. Significant changes in arrangement of anions around the [C2OHmim](+) cation in comparison with conventional imidazolium-based ILs can be inferred from the MD simulations and ab initio results. Also, microscopic structural properties disclosed that the most strong cation-cation interaction is ascribed to the hydroxyl-functionalized ILs composed of bulkier anions, whereas ILs incorporating [Cl](-) and [NO3](-) anions are mainly involved in cation-anion interactions. The formation of the intramolecular hydrogen bonding in the [C2OHmim](+) cation is another interesting result of the present study.

Background Loss of smell is a problem that can occur in up to 30% of patients with head trauma. The olfactory function investigation methods so far in use have mostly relied on subjective responses given by patients. Recently, some studies have used magnetic resonance imaging (MRI) and single-photon emission computed tomography (SPECT) to evaluate patients with post-traumatic anosmia. The present study seeks to detect post-traumatic anosmia and the areas in the brain that are related to olfactory impairment by using SPECT and MRI as imaging techniques. Methods The study was conducted on 21 patients suffering from head injury and consequently anosmia as defined by an olfactory identification test. Two control groups (traumatic normosmic and nontraumatic healthy individuals) were selected. Brain MRI, qualitative and semiquantitative SPECT with 99mtc-ethyl-cysteinate-dimer were taken from all the patients. Then the brain SPECT and MRI were compared with each other. Results Semi-quantitative assessment of the brain perfusion SPECT revealed frontal, left parietal, and left temporal hypoperfusion as compared with the two control groups. Eighty-five percent of the anosmic patients had abnormal brain MRI. Regarding the MRI, the main abnormality proved to be in the anterior inferior region of the frontal lobes and olfactory bulbs. Conclusions The findings of this study suggest that damage to the frontal lobes and olfactory bulbs as shown in the brain MRI and hypoperfusion in the frontal, left parietal, and left temporal lobes in the semiquantitative SPECT corresponds to post-traumatic anosmia. Further neurophysiological and imaging studies are definitely needed to set the idea completely.

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