Quantum Chemical Simulation of Charge-Transfer Complexes of 9H-Fluoren-9-One Derivatives with Dibenzotetrathiafulvalene. Crystal and Molecular Structures of the 2,4,7-Trinitro-9H-Fluoren-9-One Complex with Dibenzotetrathiafulvalene and Dichloromethane (1:1:1)

Based on quantum chemical calculations within the density functional theory approximation, data are obtained on the structure and properties of charge-transfer complexes of 9H-fluoren-9-one derivatives with dibenzotetrathiafulvalene. The formation energies of the complexes, the average distances between the donor and acceptor planes, and the magnitudes of charge transfer from donor to acceptor are calculated. The crystal and molecular structures of the (1:1:1) complex of 2,4,7-trinitro-9H-fluoren-9-one with dibenzotetrathiafulvalene and dichloromethane (C13H5N3O7·C14H8S4·CH2Cl2) are determined by the single crystal X-ray diffraction analysis. In the crystal of the complex, donor and acceptor molecules form mixed-type stacks {–D–A–D–A–}∞, linked with each other via O⋯H–C and Cl⋯H–C interactions involving CH2Cl2 molecules. The degree of donor-to-acceptor charge transfer is estimated to be 0.21 ē.