Search results for "Theoretical Chemistry"
showing 10 items of 8456 documents
Phenolic Profiles, Antioxidant and Anti-Inflammatory Activities of Hydrodistillation Wastewaters from Five Lamiaceae Species
2022
Distillation is the most widely used method to obtain an essential oil from plant material. The biomass used in the process is returned as a solid residue together with variable amounts of water rich in water-soluble compounds, which currently are not addressed to any further application. The scope of this work was to evaluate the phytochemical composition of wastewaters coming from hydrodistillation (DWWs) of five aromatic plants belonging to the Lamiaceae family, and to assess their in vitro antioxidant and anti-inflammatory activities. The phenolic profiles of the DWWs were determined by HPLC-DAD and HPLC-ESI/MS. Free radical scavenging ability, oxygen radical antioxidant capacity and su…
Proton reduction by phosphinidene-capped triiron clusters
2021
Bis(phosphinidene)-capped triiron carbonyl clusters, including electron rich derivatives formed by substitution with chelating diphosphines, have been prepared and examined as proton reduction catalysts. Treatment of the known cluster [Fe3(CO)9(µ3-PPh)2] (1) with various diphosphines in refluxing THF (for 5, refluxing toluene) afforded the new clusters [Fe3(CO)7(µ3-PPh)2(κ2-dppb)] (2), [Fe3(CO)7(µ3-PPh)2(κ2-dppv)] (3), [Fe3(CO)7(µ3-PPh)2(κ2-dppe)] (4) and [Fe3(CO)7(µ3-PPh)2(µ-κ2-dppf)] (5) in moderate yields, together with small amounts of the corresponding [Fe3(CO)8(µ3-PPh)2(κ1-Ph2PxPPh2)] cluster (x = -C4H6-, -C2H2-, -C2H4-, -C3H6-, -C5H4FeC5H4-). The molecular structures of complexes 3 a…
Reactive Compatibilization of PBT/EVA Blends with an Ethylene-Acrylic Acid Copolymer and a Low Molar Mass Bis-Oxazoline
2004
Polyesters and polyolefins form highly incompatible blends with poor properties and gross morphology that hinder any practical applications. In this work, the possibility to compatibilize an incompatible blend of poly(butylene terephthalate) (PBT) with ethylene vinyl acetate (EVA) by adding a bis-oxazoline compound, 2,2'-(1,3-phenylene)-bis(2-oxazoline) (PBO), and an ethylene acrylic acid copolymer (EAA) as compatibilizer precursors has been studied. The results indicate that the binary uncompatibilized blends show poor mechanical properties and a bad morphology with scarce adhesion between the phases. The situation is only slightly improved when the EAA is added while the best performance …
Dynamics of hydrofracturing and permeability evolution in layered reservoirs
2015
International audience; A coupled hydro-mechanical model is presented to model fluid driven fracturing in layered porous rocks. In the model the solid elastic continuum is described by a discrete element approach coupled with a fluid continuum grid that is used to solve Darcy based pressure diffusion. The model assumes poro-elasto-plastic effects and yields real time dynamic aspects of the fracturing and effective stress evolution under the influence of excess fluid pressure gradients. We show that the formation and propagation of hydrofractures are sensitive to mechanical and tectonic conditions of the system. In cases where elevated fluid pressure is the sole driving agent in a stable tec…
The Missing Member of the Partially O-Alkylated Resorcinarene Family: Synthesis and Conformation of Methyl Tetramethoxy Resorcinarene
2013
An improved Lewis acid catalyzed synthesis method for methyl tetramethoxy resorcinarene is described, which produced the missing lower rim methyl derivative of this partially O-alkylated resorcinarene family. Structural characterization by means of variable temperature NMR experiments and single crystal X-ray diffraction studies furthermore revealed that the resorcinarene core adopts different conformations in the solid state and in solution. peerReviewed
The Effect of Mechanocatalytic Pretreatment on the Structure and Depolymerization of Willow
2020
In this study, the effect of a mechanocatalytic pretreatment on the structure of willow and sugar release from pretreated willow was explored. In the mechanocatalytic approach, the pretreatment consists of solvent-free impregnation with sulfuric acid and a mechanical treatment with ball milling. Willow sawdust and pretreated samples were analyzed with field emission scanning electron microscope and X-ray diffraction. The products in the sugar solution were determined as the total reducing sugars with the 3,5-dinitrosalicylic acid method and monosaccharides with capillary electrophoresis. According to the results, milling increased the sugar production, depending on the sulfuric acid load. T…
Photoluminescent Detection of Human T-Lymphoblastic Cells by ZnO Nanorods.
2020
The precise detection of cancer cells currently remains a global challenge. One-dimensional (1D) semiconductor nanostructures (e.g., ZnO nanorods) have attracted attention due to their potential use in cancer biosensors. In the current study, it was demonstrated that the possibility of a photoluminescent detection of human leukemic T-cells by using a zinc oxide nanorods (ZnO NRs) platform. Monoclonal antibodies (MABs) anti-CD5 against a cluster of differentiation (CD) proteins on the pathologic cell surface have been used as a bioselective layer on the ZnO surface. The optimal concentration of the protein anti-CD5 to form an effective bioselective layer on the ZnO NRs surface was selected. …
A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
2021
We present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimisation scheme for restricted open-shell Hartree���Fock (ROHF), restricted Hartree���Fock (RHF), and unrestricted Hartree���Fock (UHF) references. The algorithm can exploit Cholesky decomposition (CD) of the two-electron integrals to allow calculations on larger systems. The most important feature of the QCSCF code lies in its black-box nature ��� probably the most important quality desired by a generic user. As shown for pilot applications, it does not require one to tune the self-consistent field (SCF) parameters (damping, Pulay's DIIS, and other simil…
Bcl-xL as a Modulator of Senescence and Aging
2021
Many features of aging result from the incapacity of cells to adapt to stress conditions. When cells are overwhelmed by stress, they can undergo senescence to avoid unrestricted growth of damaged cells. Recent findings have proven that cellular senescence is more than that. A specific grade of senescence promotes embryo development, tissue remodeling and wound healing. However, constant stresses and a weakening immune system can lead to senescence chronicity with aging. The accumulation of senescent cells is directly related to tissue dysfunction and age-related pathologies. Centenarians, the most aged individuals, should accumulate senescent cells and suffer from their deleterious effects,…
Cytotoxic Effect of Eudesmanolides Isolated from Flowers of Tanacetum vulgare ssp. siculum
2012
WOS: 000306752700042