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.
|Number of pages||5|
|Journal||Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya|
|Publication status||Published - Feb 1998|
ASJC Scopus subject areas
- Inorganic Chemistry