2015年1月
In-Plane Aromaticity in Cycloparaphenylene Dications: A Magnetic Circular Dichroism and Theoretical Study
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- 巻
- 137
- 号
- 1
- 開始ページ
- 82
- 終了ページ
- 85
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/ja511320f
- 出版者・発行元
- AMER CHEMICAL SOC
The electronic structures of [8]cycloparaphenylene dication ([8]CPP2+) and radical cation ([8]CPP center dot+) have been investigated by magnetic circular dichroism (MCD) spectroscopy, which enabled unambiguous discrimination between previously conflicting assignments of the UV-vis-NIR absorption spectral bands. Molecular orbital and nucleus-independent chemical shift (NICS) analysis revealed that [8]CPP2+ shows in-plane aromaticity with a (4n + 2) pi-electron system (n = 7). This aromaticity appears to be the origin of the unusual stability of the dication. Theoretical calculations further suggested that not only [8]CPP2+ but also all [n]CPP (n = 5-10) dications and dianions exhibit in-plane aromaticity.
- リンク情報
- ID情報
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- DOI : 10.1021/ja511320f
- ISSN : 0002-7863
- Web of Science ID : WOS:000348483500021