Turkish Journal of Chemistry
Abstract
Reaction of 7-carbomethoxy-cycloheptatriene with benzyne resulted in the formation of only one benzhomobarrelene isomer, {\bf 5A}. Theoretically, four addition products, {\bf 5A-D}, can be formed from this reaction. Certain molecular mechanic calculations (MM2 force field) have been undertaken on these isomers. It has been shown that the isomers {\bf 5A} and {\bf 5C} have the lowest energies. The non-existence of {\bf 5C} has been discussed in terms of a benzyne approach to a norcaradiene structure. Furthermore, MM2 calculations on two different conformers of {\bf 5A} have revealed that the bisected conformer {\bf 5AE} has the highest strain energy. However, AM1 semiempirical calculations of those conformers have shown that the conformer {\bf 5AE} possesses a lower heat of formation than the isomer {\bf 5AA}.
DOI
-
First Page
201
Last Page
208
Recommended Citation
ABBASOĞLU, R, MENZEK, A, & BALCI, M (1998). Theoretical Studies on the Configurations of Benzhomobarrelene Derivatives. Turkish Journal of Chemistry 22 (3): 201-208. https://doi.org/-
