Theoretical Studies on the Configurations of Benzhomobarrelene Derivatives

Authors : Rıza ABBASOİLU

Pages : 201-208

View : 20 | Download : 9

Publication Date : 0000-00-00

Article Type : Research Paper

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 insert ignore into journalissuearticles values(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}.
Keywords : Turk J Chem, 22, 1998, 201 208 Turk J Chem, vol 22, iss 3