Search results for "Spectroscopy"
showing 10 items of 10293 documents
Influence of temperature on mass transfer in an incomplete trapping single hollow fibre supported liquid membrane extraction of triazole fungicides.
2008
The influence of temperature in a single hollow fibre supported liquid membrane extraction of triazole fungicides with a stagnant acceptor phase was investigated. The mass transfer parameters such as diffusion coefficient, flux and apparent viscosity were determined at temperature ranging from 278 K to 313 K. Increase in temperature led to an increase in diffusion coefficient and flux. The apparent viscosity also decreased with an increase in temperature. The degree of trapping in the acceptor phase influenced the mass transfer at higher temperature. At lower temperature, the transport of analytes from the donor solution through the donor-membrane interface and through the membrane mainly a…
Modelling molecular iodine emissions in a coastal marine environment: The link to new particle formation
2006
International audience; A model of iodine chemistry in the marine boundary layer (MBL) has been used to investigate the impact of daytime coastal emissions of molecular iodine (I2). The model contains a full treatment of gas-phase iodine chemistry, combined with a description of the nucleation and growth, by condensation and coagulation, of iodine oxide nano-particles. In-situ measurements of coastal emissions of I2 made by the broadband cavity ring-down spectroscopy (BBCRDS) and inductively coupled plasma-mass spectrometry (ICP/MS) techniques are presented and compared to long path differential optical absorption spectroscopy (DOAS) observations of I2 at Mace Head, Ireland. Simultaneous me…
Host-Guest Interactions of Sodiumsulfonatomethyleneresorcinarene and Quaternary Ammonium Halides : An Experimental-Computational Analysis of the Gues…
2020
The molecular recognition of nine quaternary alkyl- and aryl-ammonium halides (Bn) by two different receptors, Calkyl-tetrasodiumsulfonatomethyleneresorcinarene (An), were studied in solution using 1H NMR spectroscopy. Substitution of methylenesulfonate groups at 2-positions of resorcinol units resulted in an increase of cavity depth by ∼2.80 Å and a narrow cavity aperture compared to Calkyl-2-H-resorcinarenes. The effect of alkyl chain lengths on the endo-complexation, that is the ability to incorporate other than N-methyl chains inside the cavities, were investigated using ammonium cations of the type ⁺NH2(R1)(R2), (R1 = Me, Et, Bu, R2 = Bu, Ph, Bz ). The C−H⋯ interactions between guests …
Cationic and Anionic Impact on the Electronic Structure of Liquid Water
2017
Hydration shells around ions are crucial for many fundamental biological and chemical processes. Their local physicochemical properties are quite different from those of bulk water and hard to probe experimentally. We address this problem by combining soft X-ray spectroscopy using a liquid jet and molecular dynamics (MD) simulations together with ab initio electronic structure calculations to elucidate the water–ion interaction in a MgCl2 solution at the molecular level. Our results reveal that salt ions mainly affect the electronic properties of water molecules in close vicinity and that the oxygen K-edge X-ray emission spectrum of water molecules in the first solvation shell differs signi…
Examples of UV–Vis profiles use as tool for evidence of the metallophthalocyanines transformation
2017
Abstract The UV–Vis spectra for a set of MPcs (Mmetal, Pc = phthalocyanine ligand), i.e.: In(III)PcI (1), Hf(IV)PcI2Pht (Pht = phthalonitrile) (2), Sn(II)Pc (3), Sn(IV)PcI2 (4), and Ge(IV)PcI2 (5) have been examined in two solvents, O-donative acetylacetone, and non-coordinative benzene. The UV–Vis spectra in Hacac solution of 1,2 and 4,5 shows that the axially ligated iodine atoms are replaced by (acac)− anions of the solvent, whereas in 3 the oxygen donors of the solvent causing the auto-oxidation of Sn(II) to Sn(IV) ions and as a result the Sn(II)Pc is transformed into the Sn(IV)Pc(acac)2. The chloride complexes of the 1–5 compounds are formed at Hacac solution after acidification by hyd…
X-ray flare modeling in the single giant HR 9024
2005
We analyze a Chandra-HETGS observation of the single G-type giant HR 9024. The high flux allows us to examine spectral line and continuum diagnostics at high temporal resolution, to derive plasma parameters (thermal distribution, abundances, temperature, ...). A time-dependent 1D hydrodynamic loop model with semi-length 10$^{12}$cm ($\sim R_{\star}$), and impulsive footpoint heating triggering the flare, satisfactorily reproduces the observed evolution of temperature and emission measure, derived from the analysis of the strong continuum emission. The observed characteristics of the flare appear to be common features in very large flares in active stars (also pre-main sequence stars), possi…
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I. Structures and Thermal Effects.
2019
Molecular complexes between glycolic acid and nitrogen were studied in a low-temperature argon matrix with FTIR spectroscopy, and supported by MP2 and BLYPD3 calculations. The calculations indicate 11 and 10 stable complex structures at the MP2 and BLYPD3 levels of theories, respectively. However, only one hydrogen-bonded complex structure involving the most stable SSC conformer of glycolic acid was found experimentally, where the nitrogen molecule is bound with the carboxylic OH group of the SSC conformer. The complex shows a rich site structure variation upon deposition of the matrix in different temperatures and upon annealing experiments, which provide interesting prospects for site-sel…
Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates
2023
Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers and trimers were optimized at the MP2, B3LYPD3 and B2PLYPD3 levels of theory employing the 6-311++G(3df,3pd) basis set. Topological analysis of the electron density (AIM) was used to identify the type of non-covalent interactions in the studied aggregates. Five stable minima were located on the potential energy surface for (HNCO)2, and nine were located on the potential energy surface for (HNCO)3. The most stable dimer (D1) involves a weak, almost linear N-H⋯N hydrog…
Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen.
2021
Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitrogen were computationally tracked as well. Similar types of interactions as in the 1:1 complexes were …
Structure and IR Spectroscopic Properties of HNCO Complexes with SO
2021
FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van de…