Statistical Analysis of Ionization Energy Correlations and of Integral Quantum Characteristics in the Series of Anthraquinone Derivatives

Michel Yu. Dolomatov, Ella A. Kovaleva

Abstract


The classes of anthraquinone derivatives, containing OC6H4?(??3)3 and NC5H10 groups have been investigated. Quantum-chemical calculations with the help of semiempirical method PM3 and absorption spectra in the visible and UV-areas have been carried out. With the use of single factor regression and correlation analysis, the linear correlations between the vertical ionization potentials and the integral strength of the oscillator have been ascertained.  This fact indicates strong electron correlation between the highest and the low electron levels of molecules. The errors for the ionization potentials have been calculated.

Full Text: PDF DOI: 10.5539/apr.v5n2p42

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This work is licensed under a Creative Commons Attribution 3.0 License.

Applied Physics Research   ISSN 1916-9639 (Print)   ISSN 1916-9647 (Online)

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