Double C-H bond activation of acetylene by atomic boron in forming aromatic cyclic-HBC2BH in solid neon.

Double C–H bond activation of acetylene by atomic boron in forming aromatic cyclic-HBC2BH in solid neon† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01399j Click here for additional data file.

A reinvestigation of the gas phase reaction of boron atoms , 11 B ( 2 Pj ) / 10 B ( 2 Pj ) with acetylene , C 2 H 2 ð X 1 R þ g Þ

The reaction dynamics of ground state boron atoms, B(Pj), with acetylene, was reinvestigated and combined with novel electronic structure calculations. Our study suggests that the boron atom adds to the carbon–carbon triple bond of the acetylene molecule to yield initially a cyclic intermediate undergoing two successive hydrogen atom migrations to form ultimately an intermediate i3. The latter ...

Unraveling the chemical dynamics of bimolecular reactions of ground state boron atoms , B ( 2 Pj ) , with acetylene , C 2 H 2 ( X 1 R g + )

The reaction dynamics of atomic boron, B(P), with acetylene, C2H2(X Sg þ), were investigated at two collision energies of 12.9 kJ mol 1 and 16.3 kJ mol 1 employing the crossed molecular beams technique. Only the atomic boron versus hydrogen atom exchange pathway was observed. Forward-convolution fitting of the laboratory data at m/z 1⁄4 36 (BC2H) shows that the reaction dynamics are indirect, p...

DFT Study of Kinetic and Thermodynamic Parameters of Tautomerism in 4−acyl Pyrazolone

In the present work, DFT calculations are employed to obtain the optimized structures of 4- acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular parameters, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (vers...

Ethyl acetylene adsorption on the surface of a BN nanotube: A Computational study

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) 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 ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si an...