Theoretical Study on Stability and Spectroscopy of C84O2 Based on C84(D2d)
The relative stabilities of the twenty-three possible isomers for C84O2 based on C84(D(2d)) were studied by using density functional theory (DFT) at B3LYP/6-31G(d) level. The most stable isomer of C84O2 was found to be 1,5,8,9-C84O2 which contains annulene-like structures. In this isomer, two oxyge...
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| Hauptverfasser: | , , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Slovenian Chemical Society
2013-10-01
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| Schriftenreihe: | Acta Chimica Slovenica |
| Schlagworte: | |
| Online-Zugang: | https://acsi-journal.eu/index.php/ACSi/article/view/17 |
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