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Highly Contorted Rigid Nitrogen-Rich Nanographene with Four Heptagons
Organic Letters ( IF 4.9 ) Pub Date : 2024-03-27 , DOI: 10.1021/acs.orglett.4c00588 Abdusalom A Suleymanov 1 , Qilin He 1 , Peter Müller 1 , Timothy M Swager 1
Organic Letters ( IF 4.9 ) Pub Date : 2024-03-27 , DOI: 10.1021/acs.orglett.4c00588 Abdusalom A Suleymanov 1 , Qilin He 1 , Peter Müller 1 , Timothy M Swager 1
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Nucleophilic substitution of 9,10-dichlorooctafluoroanthracene with 3,4-diethylpyrrole and subsequent Scholl reaction give the annularly fused decapyrrollyl anthracene. Single crystal X-ray analysis revealed a highly contorted geometry induced by a combination of adjacent heptagons, forming a unique 7–7–6–7–7 topology. The end-to-end twist angle along the acene moiety is 90°. Cyclic voltammetry studies reveal 6-electron oxidation waves. Density functional theory calculations provided further insights into the aromaticity and electronic properties of this highly twisted, nitrogen-rich nanographene. The structural rigidity and high racemization energy barrier have been studied theoretically and experimentally by VT-NMR.
中文翻译：
具有四个七边形的高度扭曲刚性富氮纳米石墨烯
9,10-二氯八氟蒽被 3,4-二乙基吡咯亲核取代，随后进行 Scholl 反应，得到环状稠合的十吡咯基蒽。单晶 X 射线分析揭示了由相邻七边形组合引起的高度扭曲的几何形状，形成独特的 7-7-6-7-7 拓扑。沿着并苯部分的端对端扭转角为90°。循环伏安法研究揭示了六电子氧化波。密度泛函理论计算为这种高度扭曲、富氮纳米石墨烯的芳香性和电子特性提供了进一步的见解。通过VT-NMR对其结构刚性和高外消旋能垒进行了理论和实验研究。
更新日期：2024-03-27
中文翻译：
具有四个七边形的高度扭曲刚性富氮纳米石墨烯
9,10-二氯八氟蒽被 3,4-二乙基吡咯亲核取代，随后进行 Scholl 反应，得到环状稠合的十吡咯基蒽。单晶 X 射线分析揭示了由相邻七边形组合引起的高度扭曲的几何形状，形成独特的 7-7-6-7-7 拓扑。沿着并苯部分的端对端扭转角为90°。循环伏安法研究揭示了六电子氧化波。密度泛函理论计算为这种高度扭曲、富氮纳米石墨烯的芳香性和电子特性提供了进一步的见解。通过VT-NMR对其结构刚性和高外消旋能垒进行了理论和实验研究。
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