Search results for "Bonding"
showing 10 items of 996 documents
The S … Hal and Se … Hal chalcogen bonding in a series of thiourea, selenourea and their derivatives
2021
The chalcogen bonding (ChB) in a series of thiourea, selenourea and their derivatives has been investigated in the present paper. Thus, selenourea and dimethylselenourea undergo dimerization and trimerization processes in the presence of various halogen species (1–5). Selenourea and dimethylselenourea form trimers 3–4 in the presence of lighter halogens (chlorine and bromine) through Se⋯Se chalcogen bonding. When moving to heavier halogen (iodine), the dimers 1–2 are formed. Thiourea and its derivatives also tend to make very strong S⋯S bonds and form dimers in the case of lighter halogens chlorine and bromine (compounds 6–7). However, the monomers separated by the iodine species are formed…
Intermolecular hydrogen bonding in isostructural pincer complexes [OH-(t-BuPOCOPt-Bu)MCl] (M = Pd and Pt)
2019
In the crystal structure of the isostructural title compounds, namely {2,6-bis[(di-tert-butylphosphanyl)oxy]-4-hydroxyphenyl}chloridopalladium(II), [Pd(C22H39O3P2)Cl], 1, and {2,6-bis[(di-tert-butylphosphanyl)oxy]-4-hydroxyphenyl}chloridoplatinum(II), [Pt(C22H39O3P2)Cl], 2, the metal centres are coordinated in a distorted square-planar fashion by the POCOP pincer fragment and the chloride ligand. Both complexes form strong hydrogen-bonded chain structures through an interaction of the OH group in the 4-position of the aromatic POCOP backbone with the halide ligand. © 2019.
Thermodiffusion motion of electrically charged nanoparticles
2012
AbstractThe present work deals with experimental studies to examine the theoretical model of thermodiffusion of electrically charged nanoparticles. Three different ionic magnetic colloid samples have been synthesized and profoundly analyzed. The theoretical model is a classical one, based on the calculation of the temperature and the electric potential distribution around nanoparticles. The discrepancy between experimental data and theory turns out not to exceed 20%. We focus on applying different approximations between calculated electrical double layer in the theoretical model and experimental determination of the surface charge density of colloidal particles. We assume this is the main r…
Non-covalent interactions of N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives—a case of intramolecular N-oxide hydrogen bonds
2017
The crystal structures of new N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives are reported. The results of X-ray diffraction showed the existence of intramolecular hydrogen bonding between carboxamide nitrogen donors and N-oxide oxygen acceptors. The use of Quantum Theory of Atoms in Molecules allowed its classification as a strong interaction, with energy about 10 kcal/mol, and of intermediate character between closed shell and shared bonds. Comparison of experimental data and quantum theoretical calculations indicated that a substituent attached to the phenyl ring in the para position influences the strength and geometry of the title hydrogen bonding. Stronger π-elect…
Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding
2018
Tetrachlorobenzenes represent one of the best known, but not yet fully understood, group of isomers of the structure–melting point relationship. The differences in melting temperatures of these structurally related compounds were rationalized in terms of the hierarchy and nature of formed noncovalent interactions, and the molecular aggregation that is influenced by molecular symmetry. The highest melting point is associated with the highly symmetric 1,2,4,5-tetrachlorobenzene isomer. The structures of less symmetrical 1,2,3,4-tetrachlorobenzene and 1,2,3,5-tetrachlorobenzene, determined at 270 and 90 K, show a distinct pattern of halogen bonds, characterized by the different numbers and typ…
Micelles in Mixtures of Sodium Dodecyl Sulfate and a Bolaform Surfactant
2006
Mixtures composed of water, sodium dodecyl sulfate (SDS), and a bolaform surfactant with two aza-crown ethers as polar headgroups (termed Bola C-16) were investigated by modulating the mole ratios between the components. The two surfactants have ionic and nonionic, but ionizable, headgroups, respectively. The ionization is due to the complexation of alkali ions by the aza-crown ether unit(s). Structural, thermodynamic, and transport properties of the above mixtures were investigated. Results from surface tension, translational self-diffusion, and small angle neutron scattering ( SANS) are reported and discussed. Interactions between the two surfactants to form mixed micelles result in a com…
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.
2015
In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…
Comparisons of processing and strength properties of two adhesive systems for composite joints
2007
Abstract In the present study rheological, static and impact tests are carried out on two adhesive resins usually employed in marine applications; then single lap joint tests are conducted on composites joints evidencing the effect of the curing time of both resins on the mechanical properties of the joint. The applicability and workability conditions of the adhesive resins are determined evaluating the curing evolution by a preliminary rheological analysis; then the relation of curing properties with the mechanical performances of the resins themselves and with ones of the composite joints is estimated. Static flexural and Izod impact tests are performed on the resins at increasing time af…
Analysis and optimization of hybrid double lap aluminum-GFRP joints
2014
In this paper a systematic investigation of the mechanical performance of hybrid double-lap Al-GFRP bonded-bolted joints, has been carried out by using experimental analyses and numerical simulations. In order to detect the optimal geometric configuration, as well as to highlight the contribution of adhesive and bolts, the results relative to hybrid joints have been compared with those of simply adhesively bonded and simply bolted joints. The experimental and numerical results have shown that by using the minimum overlap length provided from theory, the bolt leads to a significant decreasing of both the maximum shear and the maximum peel stresses in the adhesive layer and, consequently, the…
Fabrication techniques for developing a functional microfluidic glass device suitable for detection in optical spectroscopy system
2012
Microfluidic devices offer the chance to manipulate and analyze fluids including bioassays and chemical reactions. In this study, a method to develop a microfluidic analysis system is proposed for detection of nanotubes by a Raman acquisition setup. Microchannels where fabricated in sodalime glass substrate by MeV ion beam lithography or electron beam lithography and wet etching. Fusion bonding (550 °C) was used to seal the microchannels. As a result a prototype microfluidic device with 1.6 µm deep channel that exhibit efficient sealing and suitable channel geometry was obtained. The microfluidic device was tested in a Raman spectroscopy detection system and the collected spectra showed the…