Abstract
Various topological indices have been examined in the search for atomic descriptors reproducing the CNDO/2 electronic charges of the carbon atoms in alkanes. The best one-variable correlation (r = 0.9902,s = 0.0034 electron) was found with the number of nearest neighboring atoms. Two molecular connectivity indices introduced earlier by Hall and Kier have shown the highest two-parameter correlation (r = 0.9992,s = 0.0009 electron).
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On sabbatical leave from the Higher Institute of Chemical Technology, Burgas 8010, Bulgaria.
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Bonchev, D., Kier, L.B. Topological atomic indices and the electronic charges in alkanes. J Math Chem 9, 75–85 (1992). https://doi.org/10.1007/BF01172931
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DOI: https://doi.org/10.1007/BF01172931