A fast approximate algorithm for determining bond orders in large polycyclic structures

作     者：Trepalin, Sergey Gurke, Sasha Akhukov, Mikhail Knizhnik, Andrey Potapkin, Boris 

作者机构：Russian Acad Sci Inst Physiol Act Cpds Chernogolovka 142432 Moscow Region Russia Elsevier Inc 230 Pk Ave8th Floor New York NY 10169 USA Kintech Lab 12 3rd Khoroshevskaya Str Moscow 123298 Russia 

出 版 物：《JOURNAL OF MOLECULAR GRAPHICS & MODELLING》 (分子图示法与模型杂志)

年 卷 期：2019年第86卷

页      面：52-65页

核心收录：

学科分类：0710[理学-生物学] 071010[理学-生物化学与分子生物学] 07[理学] 0703[理学-化学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：The authors wish to thank Prof. Geoffrey Hutchison and Dr. Noel O'Boyle for their valuable advice and references useful for this article  as well as to Ms. Rebecca Poch for her review of the manuscript 

主　　题：Kekule structure Fast algorithm Nanotube Graphene Graphyne Fullerene 

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 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.