QSPR-modeling of oligophenylene melting points

QSPR-modeling of oligophenylene melting points

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 qua...

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Veröffentlicht in:Journal of structural chemistry 2006-03, Vol.47 (2), p.362-366
Hauptverfasser: Nurgaliev, I. N., Toropov, A. A., Kudyshkin, V. O., Ruban, I. N., Voropaeva, N. L., Rashidova, S. Sh
Format: Artikel
Sprache:eng
Schlagworte:
Melting points
Modelling
Optimization
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Zusammenfassung: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.
ISSN:0022-4766
1573-8779
DOI:10.1007/s10947-006-0307-7