Abstract
Though complex networks have been widely applied in the research of chemistry, there is hardly any introduction about the establishment of networks using chemical bonds. In this paper, we consider chemical elements as a system linked by chemical bonds and create the undirected chemical bond network by abstracting nodes from elements and undirected edges from bonds. Connectivity, heterogeneity, small world and disassortativity of this network show the macro structural rationality of this system. The degree and k-order neighbors of an element, which represent the micro topology of this network, can be used to measure its chemical reactivity and detect how many kinds of compounds it can form. The similarity between two elements is measured by the Jaccard index and the VOS mapping technique, results of which are similar to well-known similarities between elements shown by the periodic table. The establishment and topological analysis of this network provide another way to understand and study elements and bonds, and more chemical properties of elements and bonds can be studied by complex networks.
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The authors would like to give thanks to Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, for providing the chemistry database freely.
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Liu, R., Mao, G. & Zhang, N. Research of chemical elements and chemical bonds from the view of complex network. Found Chem 21, 193–206 (2019). https://doi.org/10.1007/s10698-018-9318-7
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DOI: https://doi.org/10.1007/s10698-018-9318-7