New molecular descriptor of the "structure-property" model for the estimation of ionization potentials of naphtho- and anthraquinones

作者：Dolomatov M Yu^*; Kovaleva E A

来源：Journal of Structural Chemistry, 2015, 56(5): 829-835.

DOI：10.1134/S0022476615050030

• molecular descriptor
• quinone derivatives
• ionization potentials
• integrated oscillator strength
• topological indices
• QSPR

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-tert-butylphenoxy)-9,10-anthraquinone derivatives.

• 出版日期2015-9