NO migration from  N ‐methyl‐ N ‐nitrosobenzene‐sulfonamide to 3,6‐dibromocarbazole: Concerted or stepwise reaction path? | Zendy

Zhang Dongju | Zendy; Sun Hui | Zendy; Wang Fang | Zendy; Liu Chengbu | Zendy

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NO migration from N ‐methyl‐ N ‐nitrosobenzene‐sulfonamide to 3,6‐dibromocarbazole: Concerted or stepwise reaction path?

Author(s) -

Zhang Dongju,

Sun Hui,

Wang Fang,

Liu Chengbu

Publication year - 2007

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.21299

Subject(s) - nitrosobenzene , sulfonamide , chemistry , concerted reaction , density functional theory , computational chemistry , ring (chemistry) , reaction mechanism , stepwise reaction , transition state , path (computing) , stereochemistry , catalysis , organic chemistry , physics , quantum mechanics , kinetics , reaction rate constant , order of reaction , computer science , programming language

The NO migration from N ‐methyl‐ N ‐nitrosobenzene‐sulfonamide to 3,6‐dibromocarbazole was proposed in a recent literature to follow a stepwise reaction path. However, the present density functional theory calculations at the MP2/6–31G(d,p)//B3LYP/6–31G(d,p) level show that this reaction exclusively proceeds via a concerted mechanism involving a four‐membered ring transition state. The calculated barrier is in good agreement with the experimental finding. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

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