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The Formation of Naphthalene, Azulene, and Fulvalene from Cyclic C 5 Species in Combustion: An Ab Initio/RRKM Study of 9-H-Fulvalenyl (C 5 H 5 −C 5 H 4 ) Radical Rearrangements †

✍ Scribed by Kislov, V. V.; Mebel, A. M.

Book ID
120335867
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
438 KB
Volume
111
Category
Article
ISSN
1089-5639

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## Abstract The calculated difference in the standard heat of formation Δ Δ~f~H°(298.15) of __n__‐ and __i__‐C~4~__H__~3~^•^ free radicals is 37.9 kJ mol^−1^ for G3MP2B3 and 45.0 kJ mol^−1^ for CCSD(T)‐CBS (W1U) calculations, which seems to preclude the direct even‐carbon radical pathway to benzene