The existence of new forms of polymerized coronene has been predicted by quantum chemical calculations. We optimized two [18]-di-coronenes in a D_6h-capsule-form with eighteen CC-bonds on perimeters and with two benzene-rings on the central axis and obtained [18], [6], [18]-tetra-coronene in a D_6h-tube-form with six CC-bonds connecting the two central benzene-rings. Furthermore, [18], [6]-poly-coronene in a D_6h-tube-form was produced by repeatedly connecting the central benzene rings of the tetramers. The high energy barriers around the polymerized coronenes suggest their sufficiently high kinetic stability.

中文翻译：

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多环芳烃聚合形式的量子化学探索：D _6h四聚体和co烯的聚合物

已经通过量子化学计算预测了新形式的聚合冠烯的存在。我们以D _6h胶囊形式优化了两个[18]-二香酮，在周长上具有18个CC键，在中心轴上具有两个苯环，从而获得了[18]，[6]，[18] -tetra -coronene在d _6H -tube形式与连接两个中心苯环型环6个CC-键。此外，[18]，[6] -聚-蒄在d _6H通过反复连接四聚体的中心苯环产生-tube形式。聚合Coronenes周围的高能垒表明它们具有足够高的动力学稳定性。