Quantum Chemical Simulation  of 2,4,7-Trinitro-9h-Fluorene-9-One  Charge-Transfer Complexes  With Nonlinear Polycyclic Aromatic  Hydrocarbons. Crystal and Molecular  Structure of the (1:1) 2,4,7-Trinitro-9h- Fluorene-9-One Complex With Phenanthrene

Linko, R. V.; Ryabov, M. A.; Davydov, V. V.; Хрусталев, В. Н.

doi:10.1134/s0022476622110051

J Struct Chem

2022

DOI: 10.1134/s0022476622110051

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Quantum Chemical Simulation of 2,4,7-Trinitro-9h-Fluorene-9-One Charge-Transfer Complexes With Nonlinear Polycyclic Aromatic Hydrocarbons. Crystal and Molecular Structure of the (1:1) 2,4,7-Trinitro-9h- Fluorene-9-One Complex With Phenanthrene

R. V. Linko

M. A. Ryabov²,

V. V. Davydov³

et al.

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2023

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Cited by 2 publications

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Charge-Transfer Complexes of Nitro Derivatives of 9,10-Phenanthrenequinone with 9-Methyl-9H-carbazole: Quantum Chemical Simulation and X-Ray Diffraction Study

Linko,

Ryabov,

Davydov

et al. 2023

Russ J Gen Chem

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Charge-Transfer Complexes of Nitro Derivatives of 9,10-Phenanthrenequinone with 9-Methyl-9H-carbazole: Quantum Chemical Simulation and X-Ray Diffraction Study

Linko,

Ryabov,

Davydov

et al. 2023

Russ J Gen Chem

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Charge transfer complexes of nitroderivatives of 9,10-phenanthreqinone with 9-methyl-9<i>H</i>-carbazole: quantum chemical simulation, x-ray diffraction study

Linko,

Ryabov,

Davydov

et al. 2023

Žurnal obŝej himii

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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 2,4,7-trinitro-9,10-phenanthrenquinone with 9-methyl-9 H -carbazole (C14H5N3O8·C13H11N) was determined by X-ray diffraction analysis. In the crystal of the complex, the donor and acceptor molecules form parallel stacks of the {-D-A-D-A-}∞ mixed type with average interplanar distances of 3.29 and 3.35 Å. Each acceptor molecule forms intermolecular hydrogen bonds C-H···O 2.42-2.69 Å.

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Quantum Chemical Simulation of 2,4,7-Trinitro-9h-Fluorene-9-One Charge-Transfer Complexes With Nonlinear Polycyclic Aromatic Hydrocarbons. Crystal and Molecular Structure of the (1:1) 2,4,7-Trinitro-9h- Fluorene-9-One Complex With Phenanthrene

Cited by 2 publications

References 29 publications

Charge-Transfer Complexes of Nitro Derivatives of 9,10-Phenanthrenequinone with 9-Methyl-9H-carbazole: Quantum Chemical Simulation and X-Ray Diffraction Study

Charge-Transfer Complexes of Nitro Derivatives of 9,10-Phenanthrenequinone with 9-Methyl-9H-carbazole: Quantum Chemical Simulation and X-Ray Diffraction Study

Charge transfer complexes of nitroderivatives of 9,10-phenanthreqinone with 9-methyl-9<i>H</i>-carbazole: quantum chemical simulation, x-ray diffraction study

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