Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

A. A. Toropov, A. P. Toropova

Research output: Contribution to journalArticlepeer-review

Abstract

The coefficient of correlation between the generalized Randić index and enthalpy of formation from the elements is considered as a function of the so-called correlation weights of local graph invariants. Various heteroatoms and various degrees of vertices are taken as the local invariants of a molecular graph. The best quantitative "structure-property" relationships obtained as a result of maximizing the above-mentioned coefficient of correlation by suitable selection of the correlation weights have the following statistical characteristics: n = 20, r = 0.9953, s = 64.7 kJ/mol, and F = 1887 for the learning sample of ionic complexes (gaseous state, T= 18°C) and n = 20, r = 0.9888, s = 133 kJ/mol, and F = 787 for the control sample of ionic complexes; and n = 20, r = 0.9991, s = 20.1 kJ/mol, and F = 10018 for the learning sample of coordination compounds (crystal state) and n = 14, r = 0.9882, s = 82 kJ/mol, and F = 501 for the control sample of coordination compounds.

Original languageEnglish
Pages (from-to)81-85
Number of pages5
JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Volume24
Issue number2
Publication statusPublished - Feb 1998

ASJC Scopus subject areas

  • Inorganic Chemistry

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