Minimally Acidic: Acidity is usually construed in the context of a bulk liquid solvent: billions of trillions of molecules such as HCl, added to hundreds of billions of trillions of water molecules. What happens under sparser conditions, for example, in atmospheric or interstellar environments, when a single HCl molecule might interact with just three or four water molecules?
Gutberlet
et al. (p. 1545 ; see the Perspective by Zwier ) explored this question using theoretical simulations together with vibrational spectroscopy in ultracold helium droplets that effectively isolated small aqueous HCl clusters. HCl remained intact upon solvation by one, two, or three water molecules. Dissociation into an ion pair, as occurs in bulk water, required the approach of a fourth water molecule and was facilitated by the geometry of the existing (H 2 O) 3 cluster.
26 August 2006 in The Journal of Physical Chemistry A
Three different novel chitosan derivatives for medical or biotechnological applications have been successfully obtained by chemical modification of reactive amino and hydroxyl groups in chitosan chain. The modification has led to incorporation of different amount (one to three) of long-distanced amino and imine groups into each repeating unit. These highly functionalized chitosan derivatives were used as a matrix for magnetite nanoparticles. The thermal stability of all obtained chitosan materials has been determined using thermogravimetric analysis in oxidative and inert atmosphere. Chitosan containing two side substituents behaves differently from the other two, which is caused by the significant water uptake. Magnetite causes decrease in thermal stability of studied chitosan derivatives. The highest stability is observed for the nanocomposite obtained from chitosan with three side groups. The changes in the structure of the magnetite core have been observed above 600 °C in nitrogen. Due to the different competitive reactions occurring in the modified chitosan, the proposed mechanism of thermal degradation is very complex.
27 April 2007 in The Journal of Physical Chemistry C
The present study is devoted to the combined experimental and theoretical description of the photophysical properties and photodegradation of the new boron-dipyrromethene (BODIPY) derivatives obtained recently for biomedical applications, such as bacteria photoinactivation (Piskorz et al., Dyes and Pigments 2020, 178, 108322). Absorption and emission spectra for a wide group of solvents of different properties for the analyzed BODIPY derivatives were investigated in order to verify their suitability for photopharmacological applications. Additionally, the photostability of the analyzed systems were thoroughly determined. The exposition to the UV light was found first to cause the decrease in the most intensive absorption band and the appearance of the hypsochromically shifted band of similar intensity. On the basis of the chromatographic and computational study, this effect was assigned to the detachment of the iodine atoms from the BODIPY core. After longer exposition to UV light, photodegradation occurred, leading to the disappearance of the intensive absorption bands and the emergence of small intensity signals in the strongly blue-shifted range of the spectrum. Since the most intensive bands in original dyes are ascribed to the molecular core bearing the BF2 moiety, this result can be attributed to the significant cleavage of the BF2 ring. In order to fully characterize the obtained molecules, the comprehensive computational chemistry study was performed. The influence of the intermolecular interactions for their absorption in solution was analyzed. The theoretical data entirely support the experimental outcomes.
25 February 2011 in Journal of the American Chemical Society