Search results for "bonding"
showing 10 items of 996 documents
Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
2021
We carried out a systematic evaluation of the packing forces in co-crystals featuring monoiodo- and diiodo-perfluoroalkanes and 1,2,4-oxadiazoles through single crystal X-ray diffraction and theoretical analysis. The molecules assemble via a combination of halogen bonding and specific dispersive interactions involving the perfluorinated units. We quantitatively elucidated the nature and strength of such interactions through solid-state calculations and Hirshfeld surface analysis. One of the co-crystals, formed by two monoiodoperfluorodecane molecules, the longest perfluorinated chain ever solved at the atomic level, allowed us to fully highlight the role of fluorous interactions.
Low-pressure ferroelastic phase transition in rutile-type AX2 minerals: cassiterite (SnO2), pyrolusite (MnO2) and sellaite (MgF2)
2019
The structural behaviour of cassiterite (SnO2), pyrolusite (MnO2) and sellaite (MgF2), i.e. AX2-minerals, has been investigated at room temperature by in situ high-pressure single-crystal diffraction, up to 14 GPa, using a diamond anvil cell. Such minerals undergo a ferroelastic phase transition, from rutile-like structure (SG: P42/mnm) to CaCl2-like structure (SG: Pnnm), at ≈ 10.25, 4.05 and 4.80 GPa, respectively. The structural evolution under pressure has been described by the trends of some structure parameters that are other than zero in the region of the low-symmetry phase’s stability. In particular, three tilting-angles (ω, ω′, ABS) and the metric distortion of the cation-centred oc…
The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data
2012
A novel refinement technique for X‐ray diffraction data has been employed to derive S-O bond orders in sulfur dioxide experimentally. The results show that ionic S-O bonding dominates over hypervalency.
X-ray scattering studies of fatty acid films on water and on Cdcl2 solutions
1991
X-ray diffraction methods for Langmuir films on the surface of water are briefly presented, together with recent results for docosanoic acid monolayers on pure water and for eicosanoic acid monolayers on an ionic subphase.
Mechanical Behavior of Steel Fiber-Reinforced Concrete Beams Bonded with External Carbon Fiber Sheets
2017
This study investigates the mechanical behavior of steel fiber-reinforced concrete (SFRC) beams internally reinforced with steel bars and externally bonded with carbon fiber-reinforced polymer (CFRP) sheets fixed by adhesive and hybrid jointing techniques. In particular, attention is paid to the load resistance and failure modes of composite beams. The steel fibers were used to avoiding the rip-off failure of the concrete cover. The CFRP sheets were fixed to the concrete surface by epoxy adhesive as well as combined with various configurations of small-diameter steel pins for mechanical fastening to form a hybrid connection. Such hybrid jointing techniques were found to be particularly adva…
<title>Thermostimulated electronic and ionic processes in irradiated sapphire</title>
2003
Electronic and ionic thermostimulated (TS) relaxation (TSR) processes in nominally pure sapphire (α-Al2O3 grown with oxygen deficiency) have been investigated at 290 - 650 K by means of the TS current (TSC), ionic depolarization current (TSDC) and electron emission (TSEE) techniques. After thermal (ionic) polarization of the reduced sapphire wide (approximately 75 K) and asymmetric ionic dipolar TSDC peak at 590 K (disorientation of the anion vacancy-related dipoles) was detected. Above 450 - 500 K the anion vacancy hopping (migration) starts and their interaction with defects take place. This can lead to lattice dynamic disordering and anion vacancy diffusion-controlled processes in sapphi…
Thermometric study of the dissociation equilibria of the maleinimidodioxime
1982
The values of the dissociation constants of the maleinimidodioxime are potentiometrically determined at various ionic strengths, and extrapolated to zero ionic strength (pK1T=10.41;pk2T=11.60). From these values and from the thermometric titration curves the enthalpies of neutralization (ΔHN1=−21.76,ΔHN2=−23.77 kJ/mol) and the thermodynamic parameters of dissociation of this substance at 25.0 °C are determined (ΔG1θ=59.41,ΔG2θ=66.23,ΔH1θ=34.06,ΔH2θ=32.05 kJ/mol;ΔS1θ=−85.06,ΔS2θ=−114.64 J/(K mol)).
The new 5- or 6-azapyrimidine and cyanuric acid derivatives of L-ascorbic acid bearing the free C-5 hydroxy or C-4 amino group at the ethylenic space…
2011
Abstract We report on the synthesis of the novel types of cytosine and 5-azacytosine (1–9), uracil and 6-azauracil (13–18) and cyanuric acid (19–22) derivatives of l -ascorbic acid, and on their cytostatic activity evaluation in human malignant tumour cell lines vs. their cytotoxic effects on human normal fibroblasts (WI38). The CD spectra analysis revealed that cytosine (5 and 6), uracil (14–16), 6-azauracil (17) and cyanuric acid (21) derivatives of l -ascorbic acid bearing free amino group at ethylenic spacer existed as a racemic mixture of enantiomers, whereas L-ascorbic derivatives containing the C-5 substituted hydroxy group at the ethylenic spacer were obtained in (4R, 5S) enantiomer…
Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection
2021
The identification of chemical compounds able to bind specific sites of the human/viral proteins involved in the SARS-CoV-2 infection cycle is a prerequisite to design effective antiviral drugs. Here we conduct a molecular dynamics study with the aim to assess the interactions of ivermectin, an antiparasitic drug with broad-spectrum antiviral activity, with the human Angiotensin-Converting Enzyme 2 (ACE2), the viral 3CLpro and PLpro proteases, and the viral SARS Unique Domain (SUD). The drug/target interactions have been characterized in silico by describing the nature of the non-covalent interactions found and by measuring the extent of their time duration along the MD simulation. Results …
Fluoride complexation of rutherfordium (Rf, element 104)
2000
The fluoride complexation of the group-4 elements Zr, Hf and Rf, and of the pseudo-homolog Th, has been investigated in mixed HNO3/HF solutions by studying Kd values on both cation exchange resins (CIX) and anion exchange resins (AIX) using the automated rapid chemistry apparatus ARCA. On the CIX, the four elements are strongly retained as cations below 10-3M HF. For Zr and Hf, the decrease of the Kd values due to the formation of fluoride complexes occurs between 10-3M HF and 10-2M HF. For Rf and Th, this decrease is observed at one order of magnitude higher HF concentrations. On the AIX, for Zr and Hf, a rise of the Kd values due to the formation of anionic fluoride complexes is observed …