Ring opening of 2-aza-3-borabicyclo[2.2.0]hex-5-ene, the Dewar form of 1,2-dihydro-1,2-azaborine: stepwise versus concerted mechanisms

Ring opening of 2-aza-3-borabicyclo[2.2.0]hex-5-ene, the Dewar form of 1,2-dihydro-1,2-azaborine: stepwise versus concerted mechanisms

The ring opening of the Dewar form of 1,2-dihydro-1,2-azaborine, 2-aza-3-borabicyclo[2.2.0]hex-5-ene (3) is investigated by theoretical methods by using multiconfiguration SCF (CASSCF) and coupled cluster theory [CCSD(T)] with basis sets up to polarised quadruple-zeta quality. The title compound was...

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Bibliographic Details
Main Authors: Holger F. Bettinger, Otto Hauler
Format: Article
Language:English
Published: Beilstein-Institut 2013-04-01
Series:Beilstein Journal of Organic Chemistry
Subjects:
ab initio
azaborine
BN aromatics
Dewar isomer
reaction mechanism
Online Access:https://doi.org/10.3762/bjoc.9.86

Internet

https://doi.org/10.3762/bjoc.9.86

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