芳基
分子间力
氮原子
化学
溶解度
晶体结构
密度泛函理论
熔点
氮气
药物化学
结晶学
分子
计算化学
有机化学
烷基
作者
Lubomír Váňa,Martin Jakubec,Ján Sýkora,Ivana Cı́sařová,Jan Storch,Vladimı́r Cı́rkva
标识
DOI:10.1021/acs.joc.1c01113
摘要
A novel methodology for the synthesis of aza[n]phenacenes was successfully developed utilizing photocyclodehydrochlorination reaction of 2-chloro-N-aryl-1-naphthamides. In these key intermediates, the factors influencing the photoreaction were studied. The target aza[n]phenacenes were obtained by triflation or chlorination from prepared phenanthridinones, followed by hydrogenation. The introduction of a nitrogen atom into a phenacene skeleton induced changes in the physicochemical properties. The important properties of prepared aza[n]phenacenes (n = 4–6) were studied experimentally and by density functional theory calculations and were compared to those of their carbo analogues. Furthermore, some important features of the crystalline aza[n]phenacenes were investigated, including intermolecular interaction in the crystal lattice and the increased solubility or decreased melting points.
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