Charge transfer complexes of nitroderivatives of 9,10-phenanthreqinone with 9-methyl-9<i>H</i>-carbazole: quantum chemical simulation, x-ray diffraction study
R. V Linko,
M. A Ryabov,
V. V Davydov
et al.
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… Show more
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