5-Iodo-1-arylpyrazoles are interesting templates for investigating the halogen bond propensity in small molecules other than the already well-known halogenated molecules such as tetrafluorodiiodobenzene. Herein, we present six compounds with different substitution on the aryl ring attached at position 1 of the pyrazoles and investigate them in the solid state in order to elucidate the halogen bonding significance to the crystallographic landscape of such molecules. The substituents on the aryl ring are generally combinations of halogen atoms (Br, Cl) and various alkyl groups. Observed halogen bonding types spanned by these six 5-iodopyrazoles included a wide variety, namely, C–I⋯O, C–I⋯π, C–I⋯Br, C–I⋯N and C–Br⋯O interactions. By single crystal X-ray diffraction analysis combined with the descriptive Hirshfeld analysis, we discuss the role and influence of the halogen bonds among the intermolecular interactions.
28 September 2020 in The Journal of Physical Chemistry C
Titanium having low density, stability and biocompatibility, is one of the most promising biomaterial of the century even with the natural passive stratum [1,2], but building a nano-tube structure in the last decade using various procedure could lead also to an improvement of a quite large range of properties important in applied chemistry. The aim of the paper is to elaborate electrochemically TiO2 nanotubes and to evaluate the stability increase of Titanium in Fusayama saliva changing the surface morphology from micro TiO2 to TiO2 nanotubes. Anodization at room temperature in a mixture of (NH4)2SO4 and NH4F, was the choice of nanotubes structures elaboration, and cyclic voltammetry was the procedure of stability evaluation. The surface analysis was performed using scanning electron microscopy (SEM), energy-dispersive X-ray microanalysis (EDAX), and atomic force microscopy before and after anodization.
New secondary alcohols of type Ar-CHOH-hetaryl and MeCHOH-hetaryl, the radical hetaryl being a pyrroloazine, were investigated in solid state by X-ray single-crystal diffraction analysis, Hirshfeld analysis and DFT methods to assess their crystallographic features. One of the most important features is the presence of the hydroxyl group bonded to an asymmetric carbon atom which was involved in strong hydrogen bonds. The driving force of crystal packing is H-bond with the O-H···O=C/N≡C bonds being considered as strong comparative to carboxylic acids. These structural properties and binding affinity might lead to enhanced bioavailability of these particular pyrrolo-azines