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RAS Chemistry & Material ScienceЖурнал общей химии Russian Journal of General Chemistry

  • ISSN (Print) 0044-460X
  • ISSN (Online) 3034-5596

Charge transfer complexes of nitroderivatives of 9,10-phenanthreqinone with 9-methyl-9H-carbazole: quantum chemical simulation, x-ray diffraction study

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PII
10.31857/S0044460X23080085-1
DOI
10.31857/S0044460X23080085
Publication type
Article
Status
Published
Authors
R. V Linko
  • Affiliation: RUDN University
M. V. Kozlova
  • Affiliation:
    RUDN University
    N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences
Volume/ Edition
Volume 93 / Issue number 8
Pages
1226-1239
Abstract
Within the framework of the density functional theory approximation, quantum-chemical calculations were performed and data on the structure and properties of charge-transfer complexes of 9,10-phenanthrenquinone nitro derivatives with 9-methyl-9 H -carbazole were obtained. The formation energies of complexes, the average distances between the donor and acceptor planes, and the values of charge transfer from the donor to the acceptor have been calculated. The crystal and molecular structure of the complex of 2,4,7-trinitro-9,10-phenanthrenquinone with 9-methyl-9 H -carbazole (C14H5N3O8·C13H11N) was determined by X-ray diffraction analysis. In the crystal of the complex, the donor and acceptor molecules form parallel stacks of the {-D-A-D-A-}∞ mixed type with average interplanar distances of 3.29 and 3.35 Å. Each acceptor molecule forms intermolecular hydrogen bonds C-H···O 2.42-2.69 Å.
Keywords
2,4,7-тринитро-9,10-фенантренхинон 9-метил-9H-карбазол комплексы с переносом заряда квантово-химическое моделирование рентгеноструктурный анализ
Date of publication
15.08.2023
Year of publication
2023
Number of purchasers
0
Views
34

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