Ab initio molecular orbital and density functional theory (DFT) calculations, used to calculate the structure optimisation and configurational features of cyclodeca-1,2,4,6,7,9-hexaene (1) and cyclodeca-1,2,4,6,8,9-hexaene (2), showed that the important structures in compound 1 are: RZRZ (D2 symmetry), RZSZ (C2h symmetry) and for compound 2 are: RSZZ (C1 symmetry), RRZZ (C2 symmetry).
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