Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion properties of such molecules. To this end, the potential energy surfaces for the pyrolysis relevant reactions of the biofuel candidate 2-methylfuran have been characterized using ...

The photochemistry of the hydrogen-bonded oxotitanium porphyrin-water complex (TiOP-H(2)O) has been explored with electronic-structure calculations. It is shown that intramolecular charge-transfer processes, which are initiated by the excitation of the Soret band of TiOP, accumulate electronic charge on the oxygen atom of TiOP, which in turn abstracts a hydrogen atom from water by an exoenerget...

Excitation and charge transfer cross sections for collisions of protons with hydrogen are calculated by direct solution of the time-dependent Schrödinger equation on a three-dimensional Cartesian lattice. The 2s , 2p , 3s , 3p , and 3d excitation cross sections and the 1s , 2s , 2p , 3s , 3p , and 3d charge transfer cross sections from the 1s ground state at 10-, 40-, and 100-keV incident proto...

The title mol-ecular salt, C5H6N3O2 (+) ·H2NO3S(-), was obtained from the reaction of sulfamic acid with 2-amino-5-nitro-pyridine. A proton transfer from sulfamic acid to the pyridine N atom occurred, resulting in the formation of a salt. As expected, this protonation leads to the widening of the C-N-C angle of the pyridine ring, to 122.9 (3)°, with the pyridinium ring being essentially planar ...

Permanganate oxidation of benzaldehyde and p-nitrobenzaldehyde goes by two paths, i.e. a major one which is responsible for the normal oxidation giving good second order kinetic and minor path which involves a very small percent of a radical species formed by hydrogen atom abstraction by the permanganate ion. A mechanism involving Hydrogen atom abstraction by permanganate from the alkoxide ion ...

Calculations of cosmological hydrogen recombination are vital for the extraction of cosmological parameters from cosmic microwave background (CMB) observations, and for imposing constraints to inflation and reionization. The Planck mission and future experiments will make high precision measurements of CMB anisotropies at angular scales as small as ‘ 2500, necessitating a calculation of recombi...