QSPR-modeling of oligophenylene melting points

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

doi:10.1007/s10947-006-0307-7

QSPR-modeling of oligophenylene melting points

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

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	362-366
Number of pages	5
Journal	Journal of Structural Chemistry
Volume	47
Issue number	2
DOIs	https://doi.org/10.1007/s10947-006-0307-7
Publication status	Published - Mar 2006

Keywords

Descriptor
Melting point
Oligomer
QSPR
Structure

ASJC Scopus subject areas

Inorganic Chemistry
Physical and Theoretical Chemistry

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title = "QSPR-modeling of oligophenylene melting points",

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.",

keywords = "Descriptor, Melting point, Oligomer, QSPR, Structure",

author = "Nurgaliev, {I. N.} and Toropov, {A. A.} and Kudyshkin, {V. O.} and Ruban, {I. N.} and Voropaeva, {N. L.} and Rashidova, {S. Sh}",

year = "2006",

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pages = "362--366",

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AU - Nurgaliev, I. N.

AU - Toropov, A. A.

AU - Kudyshkin, V. O.

AU - Ruban, I. N.

AU - Voropaeva, N. L.

AU - Rashidova, S. Sh

PY - 2006/3

Y1 - 2006/3

N2 - 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.

AB - 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.

KW - Descriptor

KW - Melting point

KW - Oligomer

KW - QSPR

KW - Structure

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JF - Journal of Structural Chemistry

SN - 0022-4766

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