Dipole polarizabilities of fluorinated C2 and C3 hydrocarbons have been studied using Coupled Cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) – in conjunction with three basis sets: Pol, Z3Pol and HyPol. All molecular geometries were optimized at the MP2/aug-ccpVTZ level. We have found only small effects of electron correlation on electric properties in ...

Dense membranes of mixed-conducting perovskite-type oxides Lao.sSro.4Co,,8Fe,,,0~ and Lac,aBa&oo.aFe,,,O~ were used for methane coupling by application of pressure-driven O2 permeation. High operating temperatures, typically above 8OO”C, were needed to obtain reasonable oxygen fluxes. Conversions were small (l-3%). Both compositions showed comparable C2 selectivities at low methane partial pres...

Research in the sustainable conversion of biomass to fuels and chemicals is a necessity for reduction carbon footprint transport energy. Herein, we demonstrate an efficient tandem catalyst selectively convert (simulated) bio-oil hydrocarbons with enhanced C4+ fuel yield fixed bed reactor small pilot plant. The catalytic system multifunctional dual system; coupling catalysts (0.2 wt % X-TiO2(X: ...

Light olefins such as ethylene, propylene, and butylenes, are basic building blocks for petrochemicals. Further, these olefins are also useful for production of clean fuels such as alkylates – which have high octanes but no sulfur, olefins, and aromatics – or as octaneenhancers such as ethers. The conventional olefin production process is steam cracking of C2−C4 light paraffins from natural gas...

2014 The oxidation of methane and n-butane with CO2 has been studied in 35 MHz electrical discharges, operated at variable gas flow rates (6-30 (STP) min-1), power densities (2-8 cal cm-3 s-1) and constant pressure of 20 torr. Evidence is presented that the primary step of the process is the rupture of a C-H bond and that the main route for the conversion of both methane and n-butane into CO is...

Emissions of various C2-C10 hydrocarbons (VOCs) and halogenated hydrocarbons (VHOCs) from a boreal wetland and a Scots pine forest floor in south-western Finland were measured by the static chamber technique. Isoprene was the main non-methane hydrocarbon emitted by the wetland, but small emissions of ethene, propane, propene, 1-butene, 2-methylpropene, butane, pentane and hexane were also detec...

The structures of molecules form the cornerstone of our chemical knowledge. Lowering of symmetry in closed-shell molecules is often attributed to the Pseudo Jahn-Teller (PJT) distortions wherein non-adiabatic coupling (NAC) between the ground state and excited states creates vibrational instability along specific normal modes. Nevertheless, other factors like steric interactions are also well k...

Available online 28 February 2009 Abstract The catalytic partial oxidation of methane on platinum was studied in situ under atmospheric pressure and temperatures between 1000 and 1300 °C. By combining radical measurements using a molecular beam mass spectrometer and threshold ionization with GC, GC-MS and temperature profile measurements it was demonstrated that a homogeneous reaction pathway i...