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首页> 外文期刊>Journal of molecular graphics & modelling >A fast approximate algorithm for determining bond orders in large polycyclic structures
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A fast approximate algorithm for determining bond orders in large polycyclic structures

机译：一种快速近似算法，用于确定大多环结构中粘合顺序的快速近似算法

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摘要

Novel logarithmic time algorithm is proposed for determining the order of chemical bonds from known valences of the atoms. The algorithm has the order of complexity N log(N) and is applicable to polycyclic compounds containing a combination of the cycles of any size and the atoms with the valences <= 4 in cycle nodes. The algorithm is applicable to structures containing triple and cumulene bonds in the cycles. It was tested for graphene, C[12,12] nanotubes, graphyne-GY1, graphyne-GY7, graphyne-like nanotube, fullerenes C20, C60, C70, C80, C82 and their aza-analogs, polypentadienes, as well as for porphine. Determining the order of bonds in graphene, graphynes or nanotubes, containing >10(7) atoms, took less than 2 min on a personal computer. For the compounds containing aromatic cycles with an odd number of atoms, this algorithm becomes probabilistic and successful determination of bond orders is not guaranteed. However, the probability of successful determination of bond order is significant, and Kekule structures, if they existed, were generated for all studied fullerenes and their aza-analogs. (C) 2018 Elsevier Inc. All rights reserved.
机译：提出了新的对数时间算法，用于确定原子的已知性能的化学键顺序。该算法具有复杂性n log（n）的顺序，并且适用于含有任何尺寸的循环和原子的组合的多环化合物，其中循环节点中的具有价值<= 4。该算法适用于含有循环中的三倍和蓝质键的结构。它测试了石墨烯，C [12,12]纳米管，Graphyne-Gy1，Graphyne-Gy7，Graphyne纳米管，富勒烯C20，C60，C70，C80，C82及其AZA-类似物，多肽，多肽，以及卟啉。确定石墨烯中的键，含有> 10（7）个原子的键，含有> 10（7）个原子，在个人计算机上花费不到2分钟。对于含有奇数原子的芳族循环的化合物，该算法变得概率，并且不保证键订单的成功确定。然而，成功测定键序的概率是显着的，并且如果存在，尾部结构是为所有研究的富勒烯及其AZA-类似物产生的。 （c）2018年Elsevier Inc.保留所有权利。

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