NEW MOLECULAR DESCRIPTOR OF THE "STRUCTURE-PROPERTY" MODEL FOR THE ESTIMATION OF IONIZATION POTENTIALS OF NAPHTHOAND ANTHRAQUINONES
M. Yu. Dolomatov1,2, E. A. Kovaleva3
1Bashkir State University, Ufa, Russia
2Ufa State University of Economics and Service, Ufa, Russia
3Ufa State Petroleum Technological University, Ufa, Russia
Keywords: молекулярный дескриптор, производные хинонов, потенциалы ионизации, интегральная сила осциллятора, топологические индексы, QSPR, molecular descriptor, quinone derivatives, ionization potentials, integrated oscillator strength, topological indices, QSPR
Abstract
A two-parameter molecular descriptor is proposed in the QSPR model. It relates the ionization energies of molecules with topological indices and integrated oscillator strengths. Integrated oscillator strengths are obtained from electron spectroscopy data in the UV and visible spectral ranges. The regularities obtained are confirmed by the statistical processing of the data by multiple regression analysis methods in series of 1,4-naphthoquinone, 1-oxyanthraquinone, and 1-(4-
tret-butylphenoxy)-9,10-anthraquinone derivatives.
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