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A theoretical study of the photolytic decomposition of ethane ethylene via a triplet-state ethylidene intermediate

✍ Scribed by M.T. Rayez-Meaume; C. Decoret; J.J. Dannenberg

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 481 KB
Volume: 55
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)84007-x

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✦ Synopsis

The complet&y geometricaBy optimbd triplet state of ethane, cab&ted using the NiNDOj2 method, spontaneously dissociates into CH3CHI and Hz_ The reaction paths for rearrangement of CHaCH: to CH&H~ in the triplet state is calculated. The activation energy was determined to be 19.4 kcal/mole. These results are discussed in the context of previously reported experimental results for the gas phase photoIyses of atkanes.

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