ANALYSIS OF DIFFERENT DATASETS FOR IONIZATION POTENTIAL AND ELECTRON AFFINITY OF QUINONES ON THE BASIS OF DFT CALCULATIONS

Autor: Li Sun, Felix Y. Telegin, Jianhua Ran, Cong Zhang
Rok vydání: 2017
Předmět:
Zdroj: IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA. 60:4
ISSN: 2500-3070
0579-2991
DOI: 10.6060/tcct.2017608.5593
Popis: The idea of this research deals with theoretical problems of studying quinones as representatives of natural and synthetic compounds with a huge variety of applications in chemical catalysis, biomedical and technical sciences. For this purpose computational chemistry is chosen as an advanced tool for evaluating electronic energies in gase phase for a series of simple quinones, naphthoquinones and anthraquinones as parent compounds for more complicated ones. Ionization potentials and electron affinities (IPs and EAs) of 88 quinones are calculated by the use of B3LYP level of density functional theory (DFT) with different basis sets, and on this base the validation of several databases for electronic energies of quinones is done. The databases for EAs include published results of measurements of absolute electron affinities of pi charge transfer complex acceptors and those determined as relative values from electron transfer equilibrium studies. Non-linear quadratic correlation was found for relationship between calculated and experiment values of electron affinities. Analysis of the relative deviation between obtained calculated results and the three experimental databases indicated the high quality of the database proposed by Hilal et al. based on electron transfer equilibrium studies. The results found in the research are applicable for validation of computational methods and experimental data for electronic energies of quinones.Forcitation:Li Sun, Jianhua Ran, Cong Zhang, Telegin F.Yu. Analysis of different datasets for ionization potential and electron affinity of quinones on the basis of DFT calculations. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 8. P. 4-12.
Databáze: OpenAIRE
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