<span style="font-size:15.0pt;mso-bidi-font-size: 10.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman"; mso-bidi-font-family:"Times New Roman";mso-font-kerning:10.5pt;mso-ansi-language: EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA;mso-bidi-font-weight: bold" lang="EN-US">Relative stabilities and spectroscopic characterization of C₈₂O₃ based on C₈₂ (<i>C</i>_3<i>v</i>)</span>

Abstract

<span style="font-size:9.0pt;mso-bidi-font-size: 10.0pt" lang="EN-US">The relative stabilities of the twenty possible isomers for C₈₂O₃ based on C₈₂ (<i style="mso-bidi-font-style:normal">C</i>_{3<i style="mso-bidi-font-style:normal">v</i>}) have been studied using density function theory. The most stable geometry of C₈₂O₃ has been found to be 1,6,2,3,4,5-C₈₂O₃ with annulene-like structure, where the additive bonds are located on the same hexagon surrounded by other six hexagons. The annulene-like isomers with the low cyclic tension of C₈₂O₃ are more stable than the epoxy isomers. Generally, the energy gaps of the C₈₂O₃ isomers are wider than that of C₈₂ (<i style="mso-bidi-font-style:normal">C</i>_{3<i style="mso-bidi-font-style:normal">v</i>}). The chemical shifts of the bridged carbon atoms in C₈₂O₃ move upfield in contrast to those of the corresponding carbon atoms in C₈₂(<i style="mso-bidi-font-style: normal">C</i>_{3<i style="mso-bidi-font-style:normal">v</i>}). Different from the anti-aromaticity of C₈₂(<i style="mso-bidi-font-style: normal">C</i>_{3<i style="mso-bidi-font-style:normal">v</i>}), the epoxy isomers of C₈₂O₃ basically show the aromaticity.

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