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首页> 外文期刊>Chemistry: A European journal >Perimeter Effects on Ring Currents in Polycycli Aromatic Hydrocarbons:Circumcoronene and Two Hexabenzocoronenes
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Perimeter Effects on Ring Currents in Polycycli Aromatic Hydrocarbons:Circumcoronene and Two Hexabenzocoronenes

机译：周边环境对多环芳烃中环电流的影响：环戊烯和两种六苯并Coronenes

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摘要

Current-density maps are calculated at an ab inition level for the three symmetrical polycyli aromatic hydrocarbons circumcoronene(1 (D_6h)] hex abenzo[bc,ef,hi,kl,no,qr]coronene [2a(D_6h) and 2b (D_3d)] and hexabenzo[a,d,g,j,m,p]all of which can be formally derived by annelation of benszene rings to a coronene core Whilst 1 is planar 2 has a non-planar minimum that is effecdtively isoenergetic with its planar form and 3 jas a we;; defined non-planar stucture The shape of the molecular boundary rather than the planarity of the modlecule plays the critical role in the character of the predicted currents Formal deletion of outer hexagone from circumcoronene(1) in two different ways produces either dhexabznzocoronene 2 with a predication of disjoint local benzenoid diatropic currents linked by a global perimenter or 3 with a giant distropic perimenter current enclosing a weak paramagetic cirulation on the central hexagon.The current density map of 1 is effectively a super position of those of 2 adn 3 Its stron diatropic perimeter current subsumes the siz weaker diatripic benzenoid irculations evident in 2 and bifurcats in the siz outer benzenoid rings that form the corners of the giant hezagon its benzene "bub" sustaina a diatropic current as would be expected from the partial cancellation of the strong diatropic hub current of 2 by the weaker paratropic hub current of 3 The relationship between the three molecules is rationalised by considering orbital contributins to their current density maps.
机译：在原子水平上针对三个对称的多环芳烃circumcoronene（1（D_6h）] hex abenzo [bc，ef，hi，kl，no，qr] coronene [2a（D_6h）和2b（D_3d）计算出电流密度图）]和六苯并[a，d，g，j，m，p]都可以通过苯环环化成co烯核而正式推导。1是平面2的非平面最小值具有有效的同能性，并且平面形式和3 jas a ;;定义的非平面结构分子边界的形状而不是分子的平面性在预测电流的特性中起关键作用环um烯（1）中外六边形的形式缺失有两个以不同的方式产生的dhexabznzocoronene 2具有由整体蠕变器链接的不相交的局部本烯类变径流的预测，或产生3的巨大六分相蠕变器电流在中心六边形中包含弱顺磁环流.1的电流密度图实际上是的超级位置s e介于2和3之间，它的锶变径周界电流包含siz较弱的双电性苯并氮激增，在2和bifurcats中很明显，而siz外部的苯环则形成了巨大六边形的角落，苯“ bub”维持了变径，这是预期的通过减弱较弱的副热带轮毂电流3来部分抵消2的强变径中心轮毂电流。通过考虑轨道对其电流密度图的贡献，可以合理化这三个分子之间的关系。

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