QSPR-modeling of oligophenylene melting points

I. N. Nurgaliev, A. A. Toropov, V. O. Kudyshkin, I. N. Ruban, N. L. Voropaeva, S. Sh Rashidova

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)362-366
Number of pages5
JournalJournal of Structural Chemistry
Volume47
Issue number2
DOIs
Publication statusPublished - Mar 2006

Fingerprint

melting points
Melting point
oligomers
Oligomers
molecular weight
Molecular weight
melting
optimization
predictions
temperature

Keywords

  • Descriptor
  • Melting point
  • Oligomer
  • QSPR
  • Structure

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Nurgaliev, I. N., Toropov, A. A., Kudyshkin, V. O., Ruban, I. N., Voropaeva, N. L., & Rashidova, S. S. (2006). QSPR-modeling of oligophenylene melting points. Journal of Structural Chemistry, 47(2), 362-366. https://doi.org/10.1007/s10947-006-0307-7

QSPR-modeling of oligophenylene melting points. / Nurgaliev, I. N.; Toropov, A. A.; Kudyshkin, V. O.; Ruban, I. N.; Voropaeva, N. L.; Rashidova, S. Sh.

In: Journal of Structural Chemistry, Vol. 47, No. 2, 03.2006, p. 362-366.

Research output: Contribution to journalArticle

Nurgaliev, IN, Toropov, AA, Kudyshkin, VO, Ruban, IN, Voropaeva, NL & Rashidova, SS 2006, 'QSPR-modeling of oligophenylene melting points', Journal of Structural Chemistry, vol. 47, no. 2, pp. 362-366. https://doi.org/10.1007/s10947-006-0307-7
Nurgaliev IN, Toropov AA, Kudyshkin VO, Ruban IN, Voropaeva NL, Rashidova SS. QSPR-modeling of oligophenylene melting points. Journal of Structural Chemistry. 2006 Mar;47(2):362-366. https://doi.org/10.1007/s10947-006-0307-7
Nurgaliev, I. N. ; Toropov, A. A. ; Kudyshkin, V. O. ; Ruban, I. N. ; Voropaeva, N. L. ; Rashidova, S. Sh. / QSPR-modeling of oligophenylene melting points. In: Journal of Structural Chemistry. 2006 ; Vol. 47, No. 2. pp. 362-366.
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