Group-theoretical approach to the investigation of reaction graphs for highly degenerate rearrangements of chemical compounds I. Criterion of the connectivity of a graph |
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| Authors: | Mikhail H Klin Serge S Tratch Nikolai S Zefirov |
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| Institution: | (1) N.D. Zelinsky Institute of Organic Chemistry, USSR Academy of Sciences, Leninksy Prospect 47, 117913 Moscow, USSR;(2) Moscow State University, 119899 Moscow, USSR |
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| Abstract: | We give a necessary and sufficient condition for a reaction graph of a degenerate rearrangement to be connected. This condition is formulated in terms of vertex stabilizers of the automorphism group of a molecular graph. The condition is illustrated on several examples, including the reaction graph of bullvalene. We consider different mathematical models for the construction of reaction graphs and state the problem: which of the models is more adequate? |
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