Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 53, Issue 18, Pages 4608-4613Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201310612
Keywords
benzyl radical; bimolecular reactions; combustion chemistry; gas-phase chemistry; reaction dynamics
Categories
Funding
- US Department of Energy, Basic Energy Sciences (Hawaii) [DE-FG02-03ER15411]
- US Department of Energy, Basic Energy Sciences (Florida) [DE-FG02-04ER15570]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15570, DE-FG02-03ER15411] Funding Source: U.S. Department of Energy (DOE)
Ask authors/readers for more resources
Dicarbon (C-2), the simplest bare carbon molecule, is ubiquitous in the interstellar medium and in combustion flames. A gas-phase synthesis is presented of the benzyl radical (C6H5CH2) by the crossed molecular beam reaction of dicarbon, C-2(X-1 sigma(+)(g), a(u)(3)), with 2-methyl-1,3-butadiene (isoprene; C5H8; X(1)A) accessing the triplet and singlet C7H8 potential energy surfaces (PESs) under single collision conditions. The experimental data combined with abinitio and statistical calculations reveal the underlying reaction mechanism and chemical dynamics. On the singlet and triplet surfaces, the reactions involve indirect scattering dynamics and are initiated by the barrierless addition of dicarbon to the carbon-carbon double bond of the 2-methyl-1,3-butadiene molecule. These initial addition complexes rearrange via multiple isomerization steps, leading eventually to the formation of C7H7 radical species through atomic hydrogen elimination. The benzyl radical (C6H5CH2), the thermodynamically most stable C7H7 isomer, is determined as the major product.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available