Crystal structure and X-ray photoelectron spectroscopy of ciprofloxacinium tetrachloroaurate monohydrate

The complex (CfqH₂AuCl₄ · H₂O ((CfqH₂)⁺ is the ciprofloxacinium cation) was isolated and analyzed by spectral luminescence, X-ray photoelectron spectroscopy, and X-ray diffraction analysis. The central Au(III) atom has no direct interatomic contacts with the 1-cyclopropyl-6-fluoro-4-oxo-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid (CfqH) molecule. The structure is formed by the [AuCl₄]^? anions having a square structure, (CfqH₂)⁺ cations, and water molecules combined by hydrogen bonds. The protonation of CfqH occurs at the terminal nitrogen atom of the piperazinyl group. Core-level X-ray photo-electron spectra of carbon, oxygen, nitrogen, and fluorine were measured. Cleavage of the Su-Cl bond was shown to be the primary step of the photoinduced decomposition of the compound.     

Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility

A model developed to predict aqueous solubility at different temperatures has been proposed based on quantitative structure–property relationships (QSPR) methodology. The prediction consists of two steps. The first one predicts the value of k parameter in the linear equation , where S_w is the value of solubility and T is the value of temperature. The second step uses Random Forest technique to create high‐efficiency QSPR model. The performance of the model is assessed using cross‐validation and external test set prediction. Predictive capacity of developed model is compared with COSMO‐RS approximation, which has quantum chemical and thermodynamic foundations. The comparison shows slightly better prediction ability for the QSPR model presented in this publication. © 2016 Wiley Periodicals, Inc.     

Measurement of Parameters of Neutral Mesons Produced in Meson–Nucleus Interactions in Hyperon-M Experiment

Physics of Atomic Nuclei - According to modern theories, the parameters of neutral mesons such as their mass and width are closely connected with the medium in which the mesons are present....     

Experimental investigation into the influence of polymer additives in water on the relative permeabilities of porous media

A method has been developed for investigating the relative permeabilities of porous media for oil and for aqueous solutions of polymers; experimental equipment has been developed for determining the phase permeabilities by a stationary method. Investigations were made of the influence of polyacrylamide additives on the change in the relative permeabilities for the simultaneous flow of water and a nonpolar hydrocarbon liquid. It was established that addition of the polymer can lead to a simultaneous reduction in the relative permeability for the wetting liquid and an increase for the nonwetting liquid. The phase permeabilities were obtained for oil and water moving behind a fringe of polymer substance. It was established that the phase permeability for the water phase is a function of the saturation and the amount of sorbate. A cycle of experimental investigations was made into the influence of the rate of pumping and the concentration of the dissolved polymer on the change in the relative permeabilities.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 4, pp. 163–167, July–August, 1980.     

Photochemical Behavior and Photolysis of Protonated Forms of Levofloxacin

The effect of intermolecular proton transfer on the spectral properties of levofloxacin in the ground and excited electronic states was studied. The preferred direction of possible protolytic reactions induced by UV irradiation in this compound was studied. It was found that the proton transfer processes have a considerable effect on the capability of the compound to emit light and occur on the nanosecond timescale. The photochemical reactions of the tree forms of levofloxacin (pH: 4.0, 7.0, 10.0) were studied by laser flash photolysis and product studies. Irradiation at pH 4 yielded a pulse and transient (λ_max = 395, 515, 575 nm) assigned to the protonated triplet. Irradiation at pH 7 yielded a transient species (λ_max = 525, 610 nm) assigned to the neutral form. Protonation of the anionic singlet excited state was also observed (λ_max = 440, 570, 680 nm).