Search results for "MOLECULE"
showing 10 items of 5162 documents
Cyanido-Bridged FeII-MI Dimetallic Hofmann-Like Spin-Crossover Coordination Polymers Based on 2,6-Naphthyridine
2017
[EN] Two new 3D spin-crossover (SCO) Hofmann-type coordination polymers {Fe(2,6-naphthy)[Ag(CN)2][Ag2(CN)3]} (1; 2,6-naphthy = 2,6-naphthyridine) and {Fe(2,6-naphthy)- [Au(CN)2]2}·0.5PhNO2 (2) were synthesized and characterized. Both derivatives are made up of infinite stacks of {Fe[Ag(CN)2]2- [Ag2(CN)3]}n and {Fe[Au(CN)2]2}n layered grids connected by pillars of 2,6-naphthy ligands coordinated to the axial positions of the FeII centers of alternate layers.
Chapter 7 - Sensory interactions in wine: effect of nonvolatile molecules on wine aroma and volatiles on Taste/Astringency perception
2012
International audience; It is widely accepted that sensory interactions can, and do, occur during wine consumption. To this concern, many studies have dealt with aroma-taste interactions which have been attributed to physicochemical interactions in the product itself, interactions at the receptor level or cognitive interactions. Although the understanding of these interactions has grown during last years and it has been demonstrated that they are strongly product-dependent, investigations have seldom gone beyond that of model solutions with a reduced number of components (volatile and/or nonvolatile molecules). Recently some investigations carried out in this field have been conducted with …
Polymorphism and solvates of flecainide base
2013
Flecainide base is pharmaceutically active substance used for production of flecainide acetate which is known in market as Tambacor, Almarytm, Apocard, Ecrinal or Flecaine. It is determined that flecainide base forms four polymorphic forms abbreviated as Ib, IIb, IIIb and IVb. Flecainide base form Ib is thermodynamically stable form at laboratory temperature while form IIIb is stable at higher temperatures. Flecainide form Ib absorbs water in its structure between layers and forms non-stoichiometric hydrate. Flecainide base binds with organic solvents and form monosolvates. Flecainide base form Ib crystallizes in orthorhombic crystals with lattice parameters a = 27.88 Å, b = 13.78 Å, c = 9.…
Anti-inflammatory Function of High-Density Lipoproteins via Autophagy of IκB Kinase
2015
Background & Aims: Plasma levels of high-density lipoprotein (HDL) cholesterol are frequently found decreased in patients with inflammatory bowel disease (IBD). Therefore, and because HDL exerts anti-inflammatory activities, we investigated whether HDL and its major protein component apolipoprotein A-I (apoA-I) modulate mucosal inflammatory responses in vitro and in vivo. Methods: The human intestinal epithelial cell line T84 was used as the in vitro model for measuring the effects of HDL on the expression and secretion of tumor necrosis factor (TNF), interleukin-8 (IL-8), and intracellular adhesion molecule (ICAM). Nuclear factor-κB (NF-κB)-responsive promoter activity was studied by …
On the photophysics and photochemistry of the water dimer
2012
The photochemistry of the water dimer irradiated by UV light is studied by means of the complete active space perturbation theory//complete active space self-consistent field (CASPT2//CASSCF) method and accurate computational approaches like as minimum energy paths. Both electronic structure computations and ab initio molecular dynamics simulations are carried out. The results obtained show small shifts relative to a single water molecule on the vertical excitation energies of the dimer due to the hydrogen bond placed between the water donor (W(D)) and the water acceptor (W(A)). A red-shift and a blue-shift are predicted for the W(D) and W(A), respectively, supporting previous theoretical a…
New insights in chemical reactivity from quantum chemical topology.
2021
International audience; Based on the quantum chemical topology of the modified electron localization function ELFx, an efficient and robust mechanistic methodology designed to identify the favorable reaction pathway between two reactants is proposed. We first recall and reshape how the supermolecular interaction energy can be evaluated from only three distinct terms, namely the intermolecular coulomb energy, the intermolecular exchange‐correlation energy and the intramolecular energies of reactants. Thereafter, we show that the reactivity between the reactants is driven by the first‐order variation in the coulomb intermolecular energy defined in terms of the response to changes in the numbe…
Applications of light-matter interaction in nanosciences
2009
In this thesis, light matter interaction in nanoscale has been studied from various aspects. The interaction between surface plasmon polaritons (SPPs) and optically active organic molecules (Rhodamine 6G, Sulforhodamine 101 and Coumarine 30) and semiconducting nanocrystals (quantum dots) is studied in the weak coupling regime. In particular, a photon-SPP-photon conversion with spatially separated inand outcoupling was demonstrated by using molecules. Also, a frequency downconversion for propagating SPPs was presented by utilization of vibrational relaxation of organic molecules. A strong coupling regime was reached for Rhodamine 6G (R6G) and SPP despite the broad absorption linewidth of R6G…
The foaming properties of camel and bovine whey: The impact of pH and heat treatment
2018
International audience; he effect of heat treatment (70 degrees C or 90 degrees C for 30 min) on the foaming and interfacial properties of acid and sweet whey obtained from bovine and camel fresh milk was examined. The maximum foamability and foam stability were observed for acid whey when compared to sweet whey for both milks, with higher values for the camel whey. This behavior for acid whey was explained by the proximity of the pI of whey protein (4.9-5.2), where proteins were found to carry the lowest negative charge as confirmed by the zeta potential measurements. Interfacial properties of acid camel whey and acid bovine whey were preserved at air water interface even after a heat trea…
Competing factors on the frequency separation between the OH stretching modes in water
2015
Abstract Recent simulations demonstrated that the inhomogeneous broadening as observed in the vibrational spectra of liquid water at ambient conditions can be viewed as a large vibrational splitting of symmetric and asymmetric OH stretching modes, due to the asymmetry of the local hydrogen-bonding network [J. Phys. Chem. Lett., 2013, 4(19), pp 3245–3250]. In this work, we show that the finite temperature and the liquid phase do not only modulate the local hydrogen-bonding asymmetry of water molecules, but also the intramolecular coupling strength. These two factors compete together in the determination of the overall magnitude of the frequency separation between the two OH stretching modes …
Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?
1989
A close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent-mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high-connectivity patch of H bonds. Involvement of…