并苯二酰亚胺自由基和双自由基：合成与分子性质。
Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties.
机构信息
Universität Würzburg, Institut für Organische Chemie and Center for Nanosystems Chemistry, Am Hubland, 97074 Würzburg (Germany).
Yonsei University, Spectroscopy Laboratory for Functional π-Electronic Systems, and Department of Chemistry, Seoul 120-749 (Korea).
出版信息
Angew Chem Int Ed Engl. 2015 Nov 16;54(47):13980-4. doi: 10.1002/anie.201507039. Epub 2015 Sep 9.
Unprecedented neutral perylene-3,4:9,10-tetracarboxylic acid bisimide (PBI) radicals and biradicals were synthesized by facile chemical oxidation of 4-hydroxyaryl-substituted PBIs. Subsequent characterization by optical and magnetic spectroscopic techniques, as well as quantum chemical calculations, revealed an open-shell singlet biradical ground state for the PBI biradical OS-2(..) (〈s(2)〉=1.2191) with a relatively small singlet-triplet energy gap of 0.041 eV and a large singlet biradical character of y=0.72.
通过简便的化学氧化方法，合成了前所未有的中性苝-3,4:9,10-四羧酸双酰亚胺（PBI）自由基和双自由基。通过光学和磁性光谱技术以及量子化学计算进行的后续表征表明，PBI 双自由基 OS-2(..)（〈s(2)〉=1.2191）具有开壳层单重态双自由基基态，具有相对较小的单重态-三重态能隙为 0.041eV 和较大的单重态双自由基特征 y=0.72。
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