Search results for "Absorption"

Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride

2016

Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS spectra in the temperature range from 300 K to 1000 K measured at the XAFS beamline of ELETTRA. The obtained results allow an assessement of the employed AIMD model and provide insight into the local structure and the lattice dynamics of ScF3 beyond the harmonic approximation. A strong anisotropy of the fluorine atom vibrations in the direction orthogonal to the -Sc-F-Sc- chain is observed. An exp…

Spektroskopische analyse mehrfacher methacrylsäureester von oligo[(2-hydroxy-1,3-phenylen)methylen]en mittels UV-, IR-, 1H NMR- und massenspektren

1977

The structures of two homologous series of oligo[(2-hydroxy-1,3-phenylene)methylene]s completely esterified with methacrylic acid, were spectroscopically analysed. The molar decadal absorption coefficients of ultraviolet absorption maxima of the two homologous series confirm Hunter's relation. The vinylidene, ester, and substitution bands of the infrared spectra as well as the mass spectra agree with the accepted structures. The 1H NMR spectra permit to differentiate between exterior and interior groups of the molecules.

Modeling Tyrosinase and Catecholase Activity Using New m-Xylyl-Based Ligands with Bidentate Alkylamine Terminal Coordination

2012

Chemical model systems possessing the reactivity aspects of both tyrosinase and catechol oxidase are presented. Using two m-xylyl-based ligands providing bidentate alkylamine terminal coordination, 1,3-bis[(N,N-dimethylaminoethyl)aminomethyl]benzene (L(H,H)) and 1,3-bis[(N,N,N'-trimethylaminoethyl)aminomethyl]benzene (L(Me,Me)), four new dicopper(I) complexes, [Cu(I)(2)(L(H,H))(MeCN)(4)][ClO(4)](2) (1), [Cu(I)(2)(L(H,H))(PPh(3))(2)(MeCN)(2)][ClO(4)](2) (2), [Cu(I)(2)(L(Me,Me))(MeCN)(2)][ClO(4)](2) (3), and [Cu(I)(2)(L(Me,Me))(PPh(3))(2)][ClO(4)](2) (4), have been synthesized and characterized. Complex 2 has been structurally characterized. Reaction of the dicopper(I) complex 3(2+) with diox…

Effect of cooking and legume species upon calcium, iron and zinc uptake by Caco-2 cells

2006

Abstract An in vitro system, consisting of simulated gastrointestinal digestion and Caco-2 cell culture, was used to estimate the uptake of calcium, iron and zinc from white beans, chickpeas and lentils, and the effect of cooking upon uptake, with the ultimate aim of evaluating legumes as a dietary source of the aforementioned minerals. In raw products, differences were observed in the uptake percentages by Caco-2 cells of a same mineral from different legumes, although these were not related to the total mineral content. In the three elements studied, the highest uptake values corresponded to chickpeas. Traditional cooking significantly ( p 0.05 ) increased the uptake (%) of calcium, iron …

Impulsive solvent heating probed by picosecond x-ray diffraction

2006

The time-resolved diffraction signal from a laser-excited solution has three principal components: the solute-only term, the solute-solvent cross term, and the solvent-only term. The last term is very sensitive to the thermodynamic state of the bulk solvent, which may change during a chemical reaction due to energy transfer from light-absorbing solute molecules to the surrounding solvent molecules and the following relaxation to equilibrium with the environment around the scattering volume. The volume expansion coefficient alpha for a liquid is typically approximately 1 x 10(-3) K(-1), which is about 1000 times greater than for a solid. Hence solvent scattering is a very sensitive on-line t…

Nanoparticle formulations as recrystallization inhibitors in transdermal patches

2020

Abstract Drug crystallization in transdermal patches is still a major challenge, confronting the formulation development of topical drug delivery systems. Encapsulation of drugs into nanoparticles is proposed here as a promising tool for regulating drug crystallization in transdermal patches. The degree of recrystallization and transdermal permeation of ibuprofen and hydrocortisone loaded in polymeric and lipid nanoparticles from matrix-type transdermal patches were investigated. Ethyl cellulose (EC4), poly (lactide-co-glycolic acid) (PLGA) and polycaprolactone (PCL) were employed for polymeric nanoparticle preparations; while medium chain triglyceride (MCT) and witepsol were used for the p…

Spectroscopic and microscopic characterization of BSA hydrogels: towards new biomaterials

2014

Combined study of anion recognition by a carbazole-based neutral tripodal receptor in a competitive environment

2012

Anion recognition studies have been carried out on a series of neutral synthetic receptors in which carbazole-2-carboxamide has been used as building block. Different ligands which include one to three carbazole units in their structure have been prepared. Binding experiments have been performed under competitive conditions in DMSO and DMSO-water solutions. The tripodal receptor offered a better host-guest association due to the synergistic effect of a well arranged set of hydrogen bonds. A selective response towards the biologically important pyrophosphate anion has been achieved. This selectivity is enhanced when studies are carried out with an increasing water content, which gets as high…

Structure and vibrational features of the protic ionic liquid 1,8-diazabicyclo[5.4.0]-undec-7-ene-8-ium bis(trifluoromethanesulfonyl)amide, [DBUH][TF…

2022

Abstract The Protic Ionic Liquid (PIL) formed by neutralization of the super-strong base 1,7-diazabicyclo[5.4.0]undec-7-ene (DBU) with the super-strong acid bis(trifluoromethanesulfonyl)-imide (TFSI), indicated as [DBUH][TFSI], has been investigated. Its chemical physical properties and structural features have been explored using a synergy of experimental and computational tools. Molecular Dynamics-rationalised X-ray diffraction patterns highlight the major role played by hydrogen bonding (HB) in affecting morphology in this PIL. A comparison between HB features in this and in related PILs has been presented, on the base of far-IR experiments and DFT analysis. Indications of a weaker HB in…

Intrinsic generation of OH groups in dry silicon dioxide upon thermal treatments

2008

We show the existence of an intrinsic generation mechanism of OH groups in synthetic dry silica upon thermal treatments. Samples are treated for ~160 h at 390 °C in He at 2.7 or 180 bar, and the growth of the OH IR absorption band at 3670 cm−1 is observed. An OH concentration of ~10^18 cm^−3 is estimated. Possible contributions of reactions with molecules absorbed from the atmosphere are excluded. Reactions with H2O already contained in the samples are rejected by IR measurements. The observed OH generation is attributed to the reaction of network sites with H2 already present in the material. Possible reaction paths are examined