(436)Free Radicals. III. Reaction between Benzoylperoxide and Benzalaniline.

Gaseous reaction mechanism between two H(2)CN radicals.

The self-recombination of the methylene amidogen radical (H(2)CN) is known to be fast and should play an important role in determining the concentration of H(2)CN radicals in both combustion and astrophysical processes. The rate constants of H(2)CN + H(2)CN have been determined by previous experiments, whereas its detailed evolution process and product distribution are still unclear. In this wo...

Reaction of phenyl radicals with propyne.

The potential energy surface (PES) for the phenyl + propyne reaction, which might contribute to the growth of polycyclic aromatic hydrocarbons (PAHs) under a wide variety of reaction conditions, is described. The PES was characterized at the B3LYP-DFT/6-31G(d) and B3LYP-DFT/6-311+G(d,p) levels of theory. The energies of the entrance transition states, a direct hydrogen-transfer channel and two ...

Atmospheric Chemistry of Titan : Ab Initio Study of the Reaction between Nitrogen Atoms and Methyl Radicals

Ab initio calculations were performed on the reaction N + CH3 products. Optimized geometries have been calculated for all reactants, transition states, and products at the MP2/6-31G1* level. Barriers and heats of reaction have been estimated by fourth-order Mdler-Plesset perturbation theory with spin projection (PMP4(SDTQ)). Harmonic vibrational frequencies and zero-point energy corrections wer...

Interaction between antioxidants and free radicals

EPR spectroscopic characterization of persistent germyl-substituted Pb(III)- and Sn(III)-radicals.

In this report we present the synthesis and the detailed electron paramagnetic resonance (EPR) spectroscopic characterization of novel trivalent lead- and tin-based radicals comprising sterically demanding germyl substituents. The investigated radicals are derived from the recently reported trihypersilyl-substituted tetryl radicals *PbHyp3 and *SnHyp3. The tetryl radicals *Pb(Ge(SiMe3)3)3 (8), ...