DFT Calculations on [6.8]Cyclacenes and CpCo-Capped [4.8]Cyclacenes

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• 作者：Birgit Esser ; Jevgenij A. Raskatov ; Rolf Gleiter
• 刊名：Organic Letters
• 出版年：2007
• 出版时间：September 27, 2007
• 年：2007
• 卷：9
• 期：20
• 页码：4037 - 4040
• 全文大小：121K
• 年卷期：v.9,no.20(September 27, 2007)
• ISSN：1523-7052

文摘

D=ol701763bn00001>Two different types of cyclacenes, utilizing eight-membered and six-/four-membered rings as building blocks ([6.8]_n and CpCo-capped[4.8]_ncyclacenes), have been theoretically investigated with respect to their geometries, relative energies, and magnetic properties (aromaticity).