room temperature. It also shows amphoteric redox behavior, with a small electrochemical energy gap (1.33 eV). Its electronic structure and physical properties are compared with those of Anthony's nonacene derivative JA-NA and other zethrene derivatives. A more general comparison between higher order acenes and extended zethrenes was also conducted on the basis of ab initio electronic structure calculations
理论上预测高阶并苯(即比
并五苯长的并苯)和扩展的zethrenes(即比zethrene长的zethrenes)具有开壳单线态基态,并且自由基特征应该随着分子尺寸的扩展而增加。越来越多的自由基特征使得长齐并苯和并苯的合成非常具有挑战性,迄今为止,报道最长的齐并苯和并苯衍
生物分别是
辛烯和壬苯。此外,对这两个密切相关的开壳单线态系统之间的差异缺乏基本的了解。在这项工作中,我们首次合成了具有挑战性的九氮杂环衍
生物 HR-NZ 及其完整的结构和物理表征,包括变温 NMR、ESR、SQUID、UV-vis-NIR 吸收和电
化学测量。化合物 HR-NZ 具有开壳单线态基态,具有中等双自由基特征(基于 UCAM-B3LYP 计算,y0 = 0.48)和小的单线态-三线态间隙(ΔES-T = -5.2 kcal/mol,基于 SQUID 数据) ,因此在室温下显示出磁活性。它还显示出两性氧化还原行为,具有小的电
化学能隙