Abstract
QSPR-modeling of melting temperatures has been performed for oligophenylenes of diverse structures and different molecular weights. It has been shown that optimization of correlation weights of graph local invariants can be used for prediction of melting points of oligomers. The best statistical quality of the model is observed for correlation weights calculated using third-order Morgan degrees.
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References
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Original Russian Text Copyright © 2006 by I. N. Nurgaliev, A. A. Toropov, V. O. Kudyshkin, I. N. Ruban, N. L. Voropaeva, and S. Sh. Rashidova
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No.2, pp. 368–372, March–April, 2006.
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Nurgaliev, I.N., Toropov, A.A., Kudyshkin, V.O. et al. QSPR-modeling of oligophenylene melting points. J Struct Chem 47, 362–366 (2006). https://doi.org/10.1007/s10947-006-0307-7
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DOI: https://doi.org/10.1007/s10947-006-0307-7