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.
Highlights
The urgency of the research in the sphere of anthraquinone and its derivatives chemistry is defined by the problems of synthetic organic chemistry, that is creating of new reactions, developing of new methods of synthesis, specific synthesis of new organic compounds, which have the defined physical, chemical and biological characteristics, which are important for practical use, but by the problems of theoretical organic chemistry as well (Bien, Stawitz, & Wunderlich, 2005)
The values of IP were defined with the help of Koopman’s theory, according to which the values of IP are not calculated directly, but represent energy taken with the opposite sign of the molecular orbital (MO) with the number of the upper occupied molecular orbital (UOMO) (Clark, 1990)
Donor characteristics of the molecules were defined by the energy characteristics of the upper occupied molecular orbital (UOMO), with the energy value of which the vertical potential of ionization was calculated
Summary
The urgency of the research in the sphere of anthraquinone and its derivatives chemistry is defined by the problems of synthetic organic chemistry, that is creating of new reactions, developing of new methods of synthesis, specific synthesis of new organic compounds, which have the defined physical, chemical and biological characteristics, which are important for practical use, but by the problems of theoretical organic chemistry as well (Bien, Stawitz, & Wunderlich, 2005). From the theoretical point of view the investigation of anthraquinone and its derivatives chemistry is important for understanding of the laws of chemical reactions in the course of which donor-acceptor complexes are formed. The aim of the research is the ascertainment of the compounds of the integral oscillator strength (IOS, m) with the ionization potentials (IP, eV) among the anthraquinone containing derivatives 1-(4-tert-butylphenoxy) group OC6H4С(СН3)
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