QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants

A. P. Toropova, A. A. Toropov, M. M. Ishankhodzhaeva, N. A. Parpiev

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Quantitative structure-property relationships (QSPR) modeling stability constants were determined for 30 coordination compounds (aqua and ethylenediamine complexes of Fe, Ni, Cu, Zn, Co, Ag, and Cd) by optimization of correlation weights of the local graph invariants. The training set involved 20 compounds and the test set involved 10 compounds. Statistical parameters of the best fit are n = 20, R = 0.9904, 5 = 0.44, and F = 923 for the training set and n = 10, R = 0.9906, 5 = 1.14, and F = 418 for the test set.

Original languageEnglish
Pages (from-to)1057-1059
Number of pages3
JournalRussian Journal of Inorganic Chemistry
Volume45
Issue number7
Publication statusPublished - Jul 2000

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ethylenediamine
education
optimization
compound 20

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants. / Toropova, A. P.; Toropov, A. A.; Ishankhodzhaeva, M. M.; Parpiev, N. A.

In: Russian Journal of Inorganic Chemistry, Vol. 45, No. 7, 07.2000, p. 1057-1059.

Research output: Contribution to journalArticle

Toropova, A. P. ; Toropov, A. A. ; Ishankhodzhaeva, M. M. ; Parpiev, N. A. / QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants. In: Russian Journal of Inorganic Chemistry. 2000 ; Vol. 45, No. 7. pp. 1057-1059.
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