Search results for "Chemical physics"
showing 10 items of 2553 documents
Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.
2021
The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…
(E)-1-(1,3-Benzodioxol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
2017
The molecule of the title compound C19H18O6, adopts anEconformation about the C=C double bond and the C—C=C—C torsion angle is −179.30 (16)°. The molecule is nearly planar, as indicated by the dihedral angle of 6.99 (6)° between the benzene ring and the benzodioxalane ring. In the crystal, molecules are linkedviaweak C—H...O hydrogen bonds, forming zigzag chains propagating along thebaxis.
Deuteron Magnetic Resonance Study of Order and Dynamics in Liquid Crystal Polymers
1984
Abstract Thermotropic nematic polyesters, specifically deuterated at different positions of the polymer chain are studied by multiple pulse dynamic NMR. Analysis of the NMR experiments is achieved, employing a comprehensive model, based on the stochastic Liouville equation. Computer simulations provide the orientational distributions and conformations of the polymer chains and the correlation times of the various motions. In the anisotropic melt the correlation times for chain reorientation and trans-gauche-isomerization are in the range of 0.1–10 ns. Decreasing the temperature of the solid polymer first freezes the intermolecular motions. Thus, below the glass transition only intramolecula…
MCM-41 silica monoliths with independent control of meso- and macroporosity
2007
Centimetre sized macroporous silica monoliths consisting of MCM-41 have been prepared by a two-step procedure allowing an independent control of the meso- and macro-porosity. In the first step a monolith with a macroporosity tailored between 2 and 20 μm is prepared under acidic medium by a phase separation, named spinodal decomposition, leading to a bicontinuous structure of a silica/polymer phase and a water phase. The monolith is then reacted in an alkaline solution of cetyltrimethyl ammonium to transform the silica skeleton into MCM-41 under conditions which preserve the original morphology and macroporosity of the material. The combination of spinodal decomposition and pseudomorphic tra…
Vitrification in restricted geometry: dry films of colloidal particles
2007
We prepared dry films of colloidal particles from surfactant co-stabilized polystyrene and poly(methyl methacrylate) latex spheres of moderate polydispersity. The film thickness was varied from monolayer to some 20 μm. The average structure and the influence of polydispersity was analyzed by small-angle X-ray scattering. An analysis of local microscopic structures was performed by force microscopy on the least polydisperse sample. Irrespective of the thickness, we observe the formation of only short-ranged order which is rather pronounced but changes its qualitative character in the vicinity of the substrate. The observations suggest a bulk structure of small, defect-rich and stacking fault…
ChemInform Abstract: 4,4,4′,4′,7,7′-Hexamethyl-2,2′-spirobichroman.
2010
The title compound, C23H28O2, was obtained from the reaction of acetone with meta-cresol. The molecular structure consists of two identical subunits which are nearly perpendicular to each other. The oxygen-containing rings are not planar and the molecule is chiral. The crystal structure consists of chains of molecules of the same chirality arranged along the [010] axis.
The Interaction of State Transitions and Chlororespiration in the Xanthophycean Alga Pleurochloris Meiringensis
1990
Wavelength dependent State I-State II-transitions have been shown to exist in chlorophytes and red algae. Little is known about the regulation of energy distribution between the photosystems of chlorophyll c-containing plants. Previously it was shown that in the xanthophycean alga Pleurochloris meiringensis two states of energy distribution could be established [l]: In state “D” light is preferentially transferred to PS II, whereas in state “L” PS I is favoured. These state regulations strictly depend on the intensity and not on the wavelength of prei1lumination. In this paper we give new evidence that chlororespiration is involved in the mechanism of state “L”-state “D”-transitions.
The use of topological models in analytical chemistry
2005
In the present paper, the possible analytical applications of two toplogical models, the DARC model and the group contribution model, are discussed. Both models are applied to obtain calibration laws, which relate UV and IR characteristics with the chemical structure of ethylene oxide condensates. The group contribution model is also applied to determine the contribution of each part of the different compounds involved in a chemical interaction process, having established the sensitization parameters of benzodiazepines and anionic surfactants from the micellar enhancement fluorescence.
A new interpretation for the structure of the VN bands of ethylene
1971
Abstract Potential surfaces for CC stretch and CH2 twisting of ethylene obtained by the combined SCF CI method lead to the prediction that non-vertical transitions are responsible for the absorption maximum in the VN bands and that the broad diffuse nature of the spectrum in this region could well be caused by the proximity of two states of the same symmetry of the twisted molecule.
Origin of the temperature dependence of the rate of singlet energy transfer in a three-component truxene-bridged dyads
2014
We report a truxene-based dyad built upon one donor (tri-meso-phenylzinc(II)porphyrin) and two acceptors (octa-β-alkylporphyrin free base) in which the donor exhibits free rotation around a Ctruxene-Cmeso single bond at 298 K in fluid solution but not at 77 K in a glass matrix, whereas the acceptors have very limited motion as they are blocked by β-methyl groups. This case is interesting because all the structural and spectroscopic parameters affecting the rate for singlet energy transfer according to a Förster Resonance Energy Transfer are only weakly temperature dependent, leaving only the Dexter mechanism explaining the larger variation in rate of energy transfers with the temperature h…