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

Based on DFT quantum chemical calculations, data on the structures and properties of charge transfer complexes of 9<i>H</i>-fluoren-9-one derivatives with с 9-methyl-9<i>H</i>-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-9<i>H</i>-fluoren-9-one complex with 9-methyl-9<i>H</i>-carbazole (C₁₃H₅N₃O₇·C₁₃H₁₁N) are determined by the single crystal X-ray diffraction analysis. Donor and acceptor molecules form mixed stacks {–<i>D</i>–<i>A</i>–<i>D</i>–<i>A–}</i>_∞ in the crystalline complex where the average interplanar distance <i>D</i>⋯<i>A</i> is 3.30 Å.</p><div class="c-article-section__figure" data-test="figure" data-container-section="figure"><figure><div class="c-article-section__figure-content"><div class="c-article-section__figure-item"><picture><source type="image/webp" srcset="//media.springernature.com/lw685/springer-static/image/art%3A10.1134%2FS0022476623080097/MediaObjects/10947_2023_2635_Figa_HTML.png?as=webp"><img src="//media.springernature.com/lw685/springer-static/image/art%3A10.1134%2FS0022476623080097/MediaObjects/10947_2023_2635_Figa_HTML.png" alt="" loading="lazy" width="556" height="345"></picture></div></div></figure></div>