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Quantum Chemical Studies on the Thermochemistry of Alkyl and Peroxyl Radicals

✍ Scribed by Brinck, Tore; Lee, Hau-Nan; Jonsson, Mats

Book ID: 126976142
Publisher: American Chemical Society
Year: 1999
Tongue: English
Weight: 189 KB
Volume: 103
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp991191z

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## Abstract The reaction mechanism of OBrO with OH has been studied using the B3LYP/6‐311+G(d,p) and the high‐level electron‐correlation CCSD(T)/6‐311+G(d,p) at single‐point. The results show that the title reaction could probably proceed by four possible schemes, generating HOBr+O~2~, HBr+O~3~, Br