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- Title
Charge Transfer Complexes of 9H-Fluoren-9-One Derivatives with 9-Methyl-9H-Carbazole: Quantum Chemical Simulation, Single Crystal X-Ray Diffraction Analysis.
- Authors
Linko, R. V.; Ryabov, M. A.; Davydov, V. V.; Khrustalev, V. N.
- Abstract
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.
- Subjects
ELECTRON donor-acceptor complexes; CHARGE transfer; SINGLE crystals; X-ray diffraction; MOLECULAR crystals; CRYSTAL structure
- Publication
Journal of Structural Chemistry, 2023, Vol 64, Issue 8, p1448
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476623080097