Abstract
A possibility of the existence of cyclohexa-1,3,5triene derivatives has been proved by the synthesis of compound I [1]. In this work, the quantum chemical calculations of the structural parameters, relative energies, and vibration spectra of similar compounds were performed by PBE0/cc-pVTZ and RHF/3-21G methods using a GAUSSIAN-03 software [2]. The following values were obtained by the PBE0 method. degenerate Cope rearrangements [3,4]. The degenerate Cope rearrangements in the hypothetical isomers III of dedihydrobullvalene C10H8 fragments must be accompanied by oscillations of the bond lengths in the central rings. The relative energy (kcal mol) of the isomers decreases as the alternation of these bond lengths reduces: 33.7 (IIIa) > 22.6 (IIIb) > 7.6 (IIIc) > 0.0 (IIId). Isomer IIId has the smallest bonds alternation in the central ring (1.38 and 1.41 A). For isomer IIIb the obtained bonds lengths are 1.36 and 1.43 A, and for IIIc, 1.37 and 1.42 A. DOI: 10.1134/S1070363213040294
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