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Charge Transfer Complexes of 9H-Fluoren-9-One Derivatives with 9-Methyl-9H-Carbazole: Quantum Chemical Simulation, Single Crystal X-Ray Diffraction Analysis

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Abstract

Based on DFT quantum chemical calculations, data on the structures and properties of charge transfer complexes of 9H-fluoren-9-one derivatives with с 9-methyl-9H-carbazole are obtained. Formation energies of the complexes, average distances between donor and acceptor planes, donor-to-acceptor chargeа transfer values are calculated. Crystal and molecular structures of the 2,4,7-trinitro-9H-fluoren-9-one complex with 9-methyl-9H-carbazole (C13H5N3O7·C13H11N) are determined by the single crystal X-ray diffraction analysis. Donor and acceptor molecules form mixed stacks {–D–A–D–A–}∞ in the crystalline complex where the average interplanar distance D⋯A is 3.30 Å.

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Authors and Affiliations

  1. Peoples’ Friendship University of Russia, Moscow, Russia

    R. V. Linko, M. A. Ryabov, V. V. Davydov & V. N. Khrustalev

  2. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

    V. N. Khrustalev

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  1. R. V. Linko
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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 8, 114432.https://doi.org/10.26902/JSC_id114432

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Linko, R.V., Ryabov, M.A., Davydov, V.V. et al. Charge Transfer Complexes of 9H-Fluoren-9-One Derivatives with 9-Methyl-9H-Carbazole: Quantum Chemical Simulation, Single Crystal X-Ray Diffraction Analysis. J Struct Chem 64, 1448–1460 (2023). https://doi.org/10.1134/S0022476623080097

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