The isomerization of HOOBr to HOBrO
2000; Elsevier BV; Volume: 319; Issue: 5-6 Linguagem: Inglês
10.1016/s0009-2614(00)00100-7
ISSN1873-4448
AutoresSujata Guha, Joseph S. Francisco,
Tópico(s)Advanced Chemical Physics Studies
ResumoAbstract A second transition state for the process of isomerization of HOOBr→HOBrO has been located theoretically, using ab initio molecular orbital methods. The energy barrier for this isomerization pathway is found to be 39.4 kcal mol−1. This result suggests that the barrier is sufficiently high so as not to facilitate the isomerization of HOOBr to HOBrO.
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