Quantum-Chemical Simulation of the Structure of Charge-Transfer Complexes of 9,10-Phenanthrenequinone Nitro-Derivatives with Phenanthrene. Crystal and Molecular Structure of 1 : 1 Complex of 2,4,7-Trinitro-9,10-phenanthrenequinone with Phenanthrene

Abstract: Data on the structure and properties of charge transfer complexes of nitro derivatives of 9,10-phenanthrenequinone (acceptor) with phenanthrene (donor) were obtained by quantum chemical calculations. The energies of complex formation, the average distances between donor and acceptor planes, and the total charge transfer amounts were calculated. 1,3,6-Trinitro-9,10-phenanthrenequinone was shown to be the strongest acceptor in the studied series. The crystal and molecular structure of the 1 : 1 complex of 2,4,7-trinitro-9,10-phenanthrenequinone with phenanthrene [C14H5N3O8·C14H10] was determined by X-ray structural analysis. © 2020, Pleiades Publishing, Ltd.

Authors
Linko R.V. 1 , Ryabov M.A. 1 , Strashnov P.V. 1 , Polyanskaya N.A. 1 , Davydov V.V. 1 , Dorovatovskii P.V. 2 , Khrustalev V.N. 1, 3
Journal
Russian Journal of General Chemistry
Number of issue
10
Language
English
Pages
1869-1877
Status
Published
Link
External link
DOI
10.1134/S1070363220100096
Volume
90
Year
2020
Organizations
  • 1 Peoples’ Friendship University of Russia (RUDN University), Moscow, 117198, Russian Federation
  • 2 National Research Center “Kurchatov Institute”, Moscow, 123182, Russian Federation
  • 3 N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences, Moscow, 119991, Russian Federation
Keywords
9,10-phenanthrenequinone nitro-derivatives; charge-transfer complexes; phenanthrene; quantum chemical simulation; X-ray structural analysis
Date of creation
20.04.2021
Date of change
20.04.2021
Short link
https://repository.rudn.ru/en/records/article/record/72611/
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