Elastic scattering of electrons from tetrahydrofuran molecule

Absolute differential cross-sections (DCSs) for elastic scattering of electrons from the DNA backbone sugarlike analogue tetrahydrofuran (THF) molecule were determined using a crossed beam measurements for incident energies from 20 eV to 300 eV and scattering angles from 10^o to 110^o. Using the relative-flow technique, elastic DCSs for THF relative to nitrogen have been obtained at incident energies of 20, 30, 40, 50 and 60 eV. In the energy region above 30 eV, the DCSs were measured independently as a function of both incident electron energy and scattering angle. Therefore, this set of relative DCSs has been calibrated to the absolute scale via normalization to a single point in the overlapping region. Additionally, both vibrational and electronic energy loss spectra for THF are presented and influence of energy resolution to the obtained DCSs is discussed.     

Dependence of Total p-Electron Energy on the Number of Non-Bonding Molecular Orbitals

In recent work [Gutman et al. (2004) Chem Phys Lett 383: 171] a method was developed by means of which the influence of non-bonding molecular orbitals (NBMOs) on the value of total -electron energy (E) can be separated from the multitude of other molecular-structure-dependent effects. We now extend this method and establish the relation between E and the number n ₀ of NBMOs. It is shown that E (when computed within the HMO approximation, and expressed in the units of the HMO resonance integral ) is a decreasing function of n ₀, and that the dependence of E on n ₀ is almost perfectly linear.     

Electrochemical Characterization of the Interaction of Multiwalled Carbon Nanotubes with Doxorubicin

It has been suggested that multiwalled carbon nanotubes (MWCNTs) interacting with pharmaceutics may be introduced into the body as nanocarriers. To deliver the anticancer drugs, covalent or noncovalent functionalization of MWCNTs is required. In this study, the influence of oxidation on MWCNTs in the interaction with chemotherapeutic drug, doxorubicin, was characterized. The binding of doxorubicin with MWCNTs decreased rapidly with the increasing oxidation period with sulfuric acid. However, with nitric acid, the interaction increased initially and slowly decreased with time. The best results were obtained for sulfuric and nitric acid following 1 and 3?h of oxidation, respectively. The results show that sulfuric acid provided more favorable interaction for MWCNTs with doxorubicin than nitric acid.     

Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

The electronic spectroscopy of isolated tetrahydrofuran (THF) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.8–10.6 eV with absolute cross-section measurements derived. In addition, an electron energy loss spectrum was recorded at 100 eV and 10° over the 5–11.4 eV range. The He(I) photoelectron spectrum was also collected to quantify ionisation energies in the 9–16.1 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground state of the positive ion. The excellent agreement between the theoretical results and the measurements allows us to solve several discrepancies concerning the electronic state spectroscopy of THF. The present work reconsiders the question of the lowest energy conformers of the molecule and its population distribution at room temperature. Electronic supplementary material  Supplementary Online Material     

Dissociative electron attachment to furan, tetrahydrofuran, and fructose

We study dissociative electron attachment to furan (FN) (C(4)H(4)O), tetrahydrofuran (THF) (C(4)H(8)O), and fructose (FRU) (C(6)H(12)O(6)) using crossed electron/molecular beams experiments with mass spectrometric detection of the anions. We find that FN and THF are weak electron scavengers and subjected to dissociative electron attachment essentially in the energy range above 5.5 eV via core excited resonances. In striking contrast to that, FRU is very sensitive towards low energy electrons generating a variety of fragment ions via a pronounced low energy feature close to 0 eV. These reactions are associated with the degradation of the ring structure and demonstrate that THF cannot be used as surrogate to model deoxyribose in DNA with respect to the attack of electrons at subexcitation energies (<3 eV). The results support the picture that in DNA the sugar moiety itself is an active part in the initial molecular processes leading to single strand breaks.     

Radiolytic hydrogen yields in aqueous suspensions of gold particles

The effect of high concentrations of large gold particles, in the hundreds of nanometer size regime, on the yields of molecular hydrogen, G(H(2)), produced in the radiolysis of several aqueous solutions was determined. In particular we look for direct effect of radiation absorbed by the solid particles on the yield of water products. These particles, however, are catalytically active in the conversion of reducing radicals to molecular hydrogen as well. A very small increase in G(H(2)) observed in bromide solutions upon addition of 50 wt % of gold particles indicates that the radiolysis of the solid particles does not affect the yields in the aqueous phase. Very little exchange of charge carriers or energy between the two phases occurs in these large particle suspensions. On the other hand, efficient catalytic conversion of (CH(3))(2)C(*)OH radicals to H(2) is shown to occur. The efficiency of the presently studied suspensions in the redox-catalytic process is similar to that of suspensions of small particles of similar total surface area. In the presence of radicals from hydrogen atom abstraction from tert-butyl alcohol the yield decreases significantly, again similar to the behavior in suspensions of small particles. We conclude that the redox catalysis does not depend on the size of the particles when their size exceeds a few nanometers.     

Simultaneous determination of free and EDTA-complexed copper ions by flame atomic absorption spectrometry with an ion-exchange flow-injection system

A simple method is described for the simultaneous determination of free and complexed copper ions in a flow-injection system comprising ion-exchange and flame atomic absorption spectrometry. Sampling rates for 400-μl samples were 90 h^?1. Typical relative standard deviations for the simultaneous determinations were 1.6% for the complexed metal (0.50 μg ml^?1) and 1.0% for the free metal (0.20 μg ml^?1).     

Direct synthesis of β-FeSi2 by ion beam mixing of Fe/Si bilayers

The iron di-silicide #-FeSi₂ is a promising direct band gap semiconductor but difficult to produce. Here, the successful direct synthesis of this phase by ion beam mixing of Fe/Si bilayers at temperatures in the range of 450 to 550 °C is reported. The obtained single-phase #-FeSi₂ layers and their structure are confirmed by Rutherford backscattering spectrometry, X-ray diffraction and conversion electron Mössbauer spectroscopy.