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 language | English |
|---|---|
| Pages (from-to) | 1057-1059 |
| Number of pages | 3 |
| Journal | Russian Journal of Inorganic Chemistry |
| Volume | 45 |
| Issue number | 7 |
| Publication status | Published - Jul 2000 |
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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 journal › Article
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TY - JOUR
T1 - QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants
AU - Toropova, A. P.
AU - Toropov, A. A.
AU - Ishankhodzhaeva, M. M.
AU - Parpiev, N. A.
PY - 2000/7
Y1 - 2000/7
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000683738&partnerID=8YFLogxK
M3 - Article
VL - 45
SP - 1057
EP - 1059
JO - Russian Journal of Inorganic Chemistry
JF - Russian Journal of Inorganic Chemistry
SN - 0036-0236
IS - 7
ER -