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1 article(s) from Hauler, Otto

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

Holger F. Bettinger and
Otto Hauler

Beilstein J. Org. Chem. 2013, 9, 761–766, doi:10.3762/bjoc.9.86

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Scheme 1: Isomerisation of bicyclo[2.2.0]hexa-1,3-diene, Dewar benzene (1), to benzene (2) and of 2-aza-3-bor...

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Figure 1: Geometries of 3 and 4 computed at the CCSD(T)/TZ2P and CASSCF(6,6)/6-31G* (in parentheses) levels o...

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Figure 2: Geometries of TS1 and TS2 computed at the CASSCF(6,6)/6-31G* level of theory. C1–N, N–B, C4–B, and ...

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Figure 3: Geometries of MIN1, TS3, TS4 and MIN2, TS5, TS6 computed at the CCSD(T)/TZ2P level of theory. C1–N,...

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Figure 4: Geometries of DIM1, COM1, and TS7 computed at the SCS-RIMP2/def2-TZVP level of theory. Distances ar...

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Published 18 Apr 2013

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