Computational mechanistic investigation of the gas phase C2H4 + CO reaction on the singlet and triplet potential energy surfaces

Reaction pathways of ethylene and carbon monoxide on the singlet and triplet potential energy surfaces (PESs) have been calculated at B3LYP/6-311++G (3df, 3dp), G3B3 and CCSD(T)//B3LYP levels. Reaction mechanisms have been investigated by analysis of various structures. Suggested reaction mechanisms reveal that ³P3(CH₂CHCHO) and ³P4(CH₃CCHO) are thermodynamically stable adducts with the negative value in Gibbs free energies on the triplet PES. In addition, results show that one intersystem crossing exists between triplet and singlet PESs, which are obtained by scanning of the C–C bond length in ¹IN3 and ³IN7 species.     

Phyto-synthesis of silver nanoparticles using aerial extract of Salvia leriifolia Benth and evaluation of their antibacterial and photo-catalytic properties

Research on Chemical Intermediates - We have synthesized silver nanoparticles (Ag-NPs) via a simple and eco-friendly method through the utilization of aqueous aerial parts of Salvia leriifolia...     

The effect of porosity on the laser induced damage threshold of TiO2 and ZrO2 single layer films

Monolayer ZrO₂ and TiO₂ films were prepared on BK7 glass by physical vapor deposition (PVD) and were subsequently annealed for 1 h at 300 °C. By using the transmission spectra of two samples and the envelope method, the refractive index dispersion and extinction coefficients have been calculated. Laser induced damage threshold (LIDT) measurement shows that despite slight differences between the extinction coefficients of the two samples, the LIDT parameter of the ZrO₂ film is greater than that of the TiO₂ film. This fact leads us to consider thermal conductivity as an important parameter for interpreting the LIDT difference. According to our theoretical analysis, as a consequence of increase in the number of thermal barriers along poorer film, its thermal conductivity, and hence LIDT, decreased, which is in agreement with our experimental results. The measured porosity of the two samples shows higher porosity for TiO₂ single layer, which is in agreement with atomic force (AFM) images. The gradual and smooth damage morphology of ZrO₂ observed in optical images implies higher thermal conductivity than TiO₂.     

Performance improvement of PDMS/PES membrane by adding silicalite-1 nanoparticles: separation of xenon and krypton

The polydimethylsiloxane (PDMS) mixed matrix membrane with dispersed phase of nanozeolite silicalite-1 has been synthesized on polyethersulphone (PES) as a support, and its performance in the gas separation of xenon and krypton has been studied. For this purpose, nanozeolite silicalite-1 is synthesized by the hydrothermal clear solution method and is characterized by XRD and SEM analysis. In this research, the separation performance of MMM has also been compared with the polymeric PDMS membrane. Furthermore, the effect of feed pressure and loading percentage of nanozeolite in the polymeric matrix are evaluated. The results indicate that the addition of nanozeolite to the polymeric matrix improves its separation performance, and that the changes of the feed pressure have no major effect. The average permeability of the krypton and xenon gases through the PDMS polymeric membrane is calculated as 1.25 × 10^?9 and 1.78 × 10^?9 cm mol/(cm² s kPa), respectively, while by adding only 5 wt% of nanosilicalite-1 to the polymeric matrix of the membrane, this amount increased to 1.82 × 10^?9 and 8.07 × 10^?9 cm mol/(cm² s kPa), respectively. In addition, the presence of nanosilicalite-1 as the filler leads to an increase in the selectivity of xenon to krypton up to 4.38.