| Literature DB >> 25526281 |
Naoyuki Toriumi1, Atsuya Muranaka, Eiichi Kayahara, Shigeru Yamago, Masanobu Uchiyama.
Abstract
The electronic structures of [8]cycloparaphenylene dication ([8]CPP(2+)) and radical cation ([8]CPP(•+)) 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]CPP(2+) shows in-plane aromaticity with a (4n + 2) π-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]CPP(2+) but also all [n]CPP (n = 5-10) dications and dianions exhibit in-plane aromaticity.Entities:
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Year: 2014 PMID： 25526281 DOI： 10.1021/ja511320f
Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419