Abstract
Optimal topological indices for particular physicochemical properties can be designed using the chemical structure matrix. Taking the alkane boiling points as examples, the extrapolation properties of some well-known topological indices were compared with those of the optimal topological indices designed ad hoc. The advantages of the new indices are shown.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1454–1461, September, 2006.
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Smolenskii, E.A., Vlasova, G.V., Platunov, D.Y. et al. Ad hoc optimal topological indices for QSPR. Russ Chem Bull 55, 1508–1515 (2006). https://doi.org/10.1007/s11172-006-0448-z
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DOI: https://doi.org/10.1007/s11172-006-0448-z