Ab initio and atoms in molecules (AIM) theoretical studies have been used to show that in a 1:1 complex formed between CH4 and H2O, CH4 acting as a hydrogen bond acceptor leads to the global minimum structure. There is a bond path connecting C to the H of H2O revealing a penta-coordinate carbon that could be the precursor to the CH5 . It appears to be a general feature in CH4 HX complexes (X = ...

We propose a new model for calculating infinite dilution diffusion coefficients for carbon dioxide and water mixtures. The model takes into account temperature dependence of the dipole moment of water and polarizability of CO2, and fits experimental CO2AH2O data at low and high pressures with an accuracy of 4.9%. Remarkably, the proposed model also accurately predicts infinite dilution diffusio...

The vanadium (V)-nitrogenase of Azotobacter vinelandii catalyses the in vitro conversion of carbon monoxide (CO) to hydrocarbons. Here we show that an A. vinelandii strain expressing the V-nitrogenase is capable of in vivo reduction of CO to ethylene (C2H4), ethane (C2H6) and propane (C3H8). Moreover, we demonstrate that CO is not used as a carbon source for cell growth, being instead reduced t...

ors that form stronger bonds with H-atoms react with lower sensitivity to the strength of the C-H bond being activated. We have previously shown that reactions with energetic H-abstractors, such as OH radicals, react less selectively with the weaker C-H bonds in HCHO (relative to stronger C-H bonds in CH4) than more stable radicals, such as O and HO2. OH radicals are among the most thermodynami...

This work calculates the Lorentz–Lorenz coefficient with refractive index and density values of various molecules in their solid phase measured our laboratory under astrophysical conditions. was completed for a range temperatures from 13 K to close sublimation temperature each molecule. The studied were N2, CO2, NH3, CH4, CH3OH, C2H4, C2H6. For results match those found unique similar previous ...

In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric properties of fluids. The densities of fluids were calculated from the new equation of state...