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Quantum-chemical studies on the mechanism of conversion of alcohols on zeolites

✍ Scribed by E. Broclawik; M. Witko; J. Haber

Publisher
Elsevier Science
Year
1989
Weight
482 KB
Volume
54
Category
Article
ISSN
0304-5102

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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