The reactions of the p-tolyl radical with allene-d4 and methylacetylene-d4 as well as of the p-tolyl-d7 radical with methylacetylene-d1 and methylacetylene-d3 were carried out under single collision conditions at collision energies of 44-48 kJ mol(-1) and combined with electronic structure and statistical (RRKM) calculations. Our experimental results indicated that the reactions of p-tolyl with...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of me...

The gas-phase reaction of boron monoxide (BO; XΣ) with methylacetylene (CH3CCH; XA1) was investigated experimentally using crossed molecular beam technique at a collision energy of 22.7 kJ mol−1 and theoretically using state of the art electronic structure calculation, for the first time. The scattering dynamics were found to be indirect (complex forming reaction) and the reaction proceeded thr...

The mechanism and kinetics of the selective catalytic methylacetylene hydrogenation reaction in propane–propylene gas mixtures were studied until complete consumption them on Pd nanocatalyst (Pd/α-Al2O3) promoted by metals from Groups I, II, VI Mendeleev’s Periodic Table at a content 0.05 wt %. experiments performed an isothermic plug flow reactor 100 cm3 volume bench polytropic 8 dm3 volume. c...

The chemical dynamics of the reaction of allyl radicals, C(3)H(5)(X(2)A(2)), with two C(3)H(4) isomers, methylacetylene (CH(3)CCH(X(1)A(1))) and allene (H(2)CCCH(2)(X(1)A(1))) together with their (partially) deuterated counterparts, were unraveled under single-collision conditions at collision energies of about 125 kJ mol(-1) utilizing a crossed molecular beam setup. The experiments indicate th...

Crossed molecular beams experiments have been utilized to investigate the reaction dynamics between two closed shell species, i.e. the reactions of tricarbon molecules, C3(X Sg ), with allene (H2CCCH2; X A1), and with methylacetylene (CH3CCH; X A1). Our investigations indicated that both these reactions featured characteristic threshold energies of 40–50 kJ mol . The reaction dynamics are indir...

Two ground-state CH radical reactions with the C3H4 isomers allene and methylacetylene occurring along the C4H5 potential energy surface (PES) were studied to probe the reaction mechanisms and final product distributions. The calculations were performed using a CCSD(T)-F12//B2PLYPD3 PES in combination with the 1-D chemical master equation. The reaction between the CH radical and allene was foun...

Binary collisions of ground state carbon atoms, C(3P j), with benzene, C6H6(XA1g), and of phenyl radicals, C6H5(XA1), with methylacetylene, CH3CCH(XA1), were investigated in crossed beam experiments, ab initio calculations, and via RRKM theory to elucidate the underlying mechanisms of elementary reactions relevant to the formation of polycyclic aromatic hydrocarbons (PAHs) in extraterrestrial e...