Search results for "absorption spectroscopy"

Analytical methodologies for atomic spectrometric determination of metallic oxides in UV sunscreen creams.

2000

In this study, methodologies for determining titanium oxide, zinc oxide and iron oxide are proposed and assayed in commercial sunscreen products. The proposed methodology for TiO2, determination in sunscreens is based on a microwave-assisted treatment for digesting the organic components in a closed teflon reactor in presence of HNO3 and HCl. Titanium is determined by inductive coupled plasma emission spectrometry (ICP-AES). The proposed methodologies for measuring ZnO and Fe2O3 are based on a sample emulsification in water with a non ionic tensioactive and IBMK, followed by Zn and Fe determination by flame atomic absorption spectrometry (FAAS). The methodologies allow a precise and accurat…

X-ray absorption near edge spectroscopy at the Mn K-edge in highly homogeneous GaMnN diluted magnetic semiconductors

2006

We have studied by X-ray absorption spectroscopy the local environment of Mn in highly homogeneous Ga 1-x Mn x N (0.06 <x<0.14) thin epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The measurements were performed in fluorescence mode around the Ga and Mn K-edges. In this report, we focus our attention to the X-ray absorption near edge spectroscopy (XANES) results. The comparison of the XANES spectra corresponding to the Ga and Mn edges indicates that Mn is substitutional to Ga in all samples studied. The XANES spectra measured at the Mn absorption edge shows in the near-edge region a double peak and a shoulder below the absorption edge and the main absorption peak after …

An ab initio study of the low-lying 1 A′ electronic states of indene

1999

Abstract The electronic absorption spectrum of indene in the region of the lowest-lying valence π → π * singlet excited states was studied using multi-configurational second-order perturbation theory through the CASPT2 formalism. Four 1 A′ states were found to be the most important for describing the excitation spectrum up to 6.8 eV. Their transition energies (oscillator strengths in parentheses) were computed to be: 4.46 eV (0.0004), 5.02 eV (0.175), 6.14 eV (0.221), and 6.36 eV (0.434). These states can be labelled and described as the four Platt states of indene: 1 L a , 1 L b , 1 B b , and 1 B a , respectively. This description of the spectrum explains the experimental observations bett…

Rydberg or Valence? The Long-Standing Question in the UV Absorption Spectrum of 1,1′-Bicyclohexylidene

2008

The electronic excited states of the olefin 1,1'-bicylohexylidene (BCH) are investigated using multiconfigurational complete active space self-consistent-field second order perturbation theory in its multi-state version (MS-CASPT2). Our calculations undoubtedly show that the bulk of the intensity of the two unusually intense bands of the UV absorption of BCH measured with maxima at 5.95 eV and 6.82 eV in the vapor phase are due to a single pi pi* valence excitation. Sharp peaks reported in the vicinity of the low-energy feature in the gas phase correspond to the beginning of the pi 3s(R) Rydberg series. By locating the origin of the pi pi* band at 5.63 eV, the intensity and broadening of th…

A theoretical study of the electronic spectrum of cis-stilbene

1999

Abstract The valence and Rydberg electronic excited singlet states of cis -stilbene have been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. The geometry of the lowest 1 B state has also been optimized, leading to a structure where the two benzyl groups are nearly perpendicular. The calculated vertical spectrum is in agreement with the occurrence of three main bands in the observed one-photon absorption spectrum. Below the relatively intense transition to the 2 1 B (HOMO→LUMO) state at 4.61 eV, two weak transitions have been computed at 4.11–4.45 eV, which correspond to transitions to the 1 1 B a…

Comparative Mössbauer spectroscopic study of iron impurities in ZnSe

2001

Abstract An anomalous spectral doublet attributed to Fe 2+ impurity pairs is observed in Mossbauer absorption spectra of 57 Fe 0.01 Zn 0.99 Se below room temperature. In Mossbauer emission experiments, ZnSe: 57 Co polycrystal and powder sources exhibit below 45 K the nucleogenic Fe 1+ valence state born as an after effect of the electron-capture decay of 57 Co. Above 8 K, the proportion of the nucleogenic Fe 1+ decreases under the effect of the thermally activated Fe 1+ →Fe 2+ relaxation. The activation energy is estimated to 0.004 eV. While nucleogenic Fe 1+ is absent in ZnSe: 57 Co single crystal spectra, increasing proportions are detected in samples with an enhanced specific surface. Th…

The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part I: gas phase.

2014

The vibronic spectra of the green fluorescent protein chromophore analogues p-hydroxybenzylidene-2,3-dimethylimidazolinone (HBDI) and 3,5-tert-butyl-HBDI (35Bu) are similar in the vacuum, but very different in water or ethanol. To understand this difference, we have computed the vibrationally resolved solution spectra of these chromophores, using the polarizable continuum model (PCM) to account for solvent effects on the (harmonic) potential energy surfaces (PES). In agreement with experiment, we found that the vibrational progression increases with the polarity of the solvent, but we could neither reproduce the broadening, nor the large difference between the absorption spectra of HBDI and…

E-beam crosslinked, biocompatible functional hydrogels incorporating polyaniline nanoparticles

2012

Abstract PANI aqueous nanocolloids in their acid-doped, inherently conductive form were synthesised by means of suitable water soluble polymers used as stabilisers. In particular, poly(vinyl alcohol) (PVA) or chitosan (CT) was used to stabilise PANI nanoparticles, thus preventing PANI precipitation during synthesis and upon storage. Subsequently, e-beam irradiation of the PANI dispersions has been performed with a 12 MeV Linac accelerator. PVA-PANI nanocolloid has been transformed into a PVA-PANI hydrogel nanocomposite by radiation induced crosslinking of PVA. CT-PANI nanoparticles dispersion, in turn, was added to PVA to obtain wall-to-wall gels, as chitosan mainly undergoes chain scission…

Picosecond absorption spectroscopy: Methods and applications in photophysical and photochemical systems

1985

Density Functional Theory Modelled Absorption and Raman Spectra Applicable to Ergocalciferol (Vitamin D2) and Cholecalciferol (D3)

2021

The study establishes optically relevant lines by modelling ergocalciferol (D2) and cholecalciferol (D3) and compare these to measured and earlier reported absorption and Raman spectra lines. This is a step to reach a further goal of finding if minute Vitamin D (D2 and D3) concentration changes could be determined so that a non-invasive sensor could be developed with a reference to non-invasive measurements reported in [1] describing a Raman spectroscopy method of blood glucose concentration of threshold of 5 mmol/l. However, our concentrations are lower by two orders, i.e., 50 nmol/l. At such concentrations random-type metabolites may have an important role, like those related with person’…