The cis-hexatriene electrocyclization : Attempted calculation of the transition state geometry

摘要: Abstract A model has been developed to permit calculation of the energy changes associated with electrocyclic reaction cis-hexatriene 1,3-cyclohexadiene. novel method for solving problems calculations pi system and forming single bond as terminal carbons undergo rehybridization was developed. The result permits total in terms contributions from sigma bond, system, non-bonded interactions resulting rehybridization. angle rotation θ about C2C3 C4C5 bonds used an approximation coordinate. Surprisingly plot vs showed no maximum either disrotatory or conrotatory stereopath. Failure produce a transition state attributed assignment reasonable kcal equivalent Huckel gb, artificial device proposed solve problem. geometry achieved this manner suggests that between hydrogens on carbon are not serious, but dihedral p-orbitals at (and C4C5) leads significant degree isolation C2 C5 remainder system.