TY - JOUR

T1 - Optimization of correlation weights of the local graph invariants

T2 - Use of the enthalpies of formation of complex compounds for the QSPR modeling

AU - Toropov, A. A.

AU - Toropova, A. P.

PY - 1998/2

Y1 - 1998/2

N2 - 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.

AB - 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.

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M3 - Article

AN - SCOPUS:0345580974

VL - 24

SP - 81

EP - 85

JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

SN - 1070-3284

IS - 2

ER -