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Topological/chemical distances and graph centers in molecular graphs with multiple bonds |
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| Authors: | Alexandry T. Balaban Danail Bonchev William A. Scitz |
| Affiliation: | a Polytechnic Institute, Organic Chemistry Department,7206 Bucharest Romania b University of Technology, Physical Chemistry Department, 8010 Burgas Bulgaria c Texas A&M University at Galveston, Department of Marine Sciences, Galveston, TX 77553 USA |
| Abstract: | A set of priority rules is defined for obtaining the graph center in multigraphs, i.e. in molecular graphs with multiple bonds. In order to obtain closer agreement between experimental bond distances in molecules and the relative magnitudes of entries in the distance matrix, a new type of distance is defined, called the “chemical distance”: CD = bt-14, where b is the conventional bond multiplicity. |
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