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 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.