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- W2025754611 abstract "Single-Crystal Structures of a Donor-Acceptor-Substituted Cyclopentadiene, Its Cation and Its Anion Dimer: Different Distortion of a Five-Membered Carbon Ring 1,4-Dimethyl-2,3,4,6-tetrahydro-1 H-cyclopentapyrazine-5,7-dicarbonitrile, its molecular cation, and its dimer dianion, generated by hydride abstraction or deprotonation, and crystallized, differ remarkably in their structures: the five-membered ring in the neutral compound is of (Z)-butadiene-type, whereas, in the tetrafluorborate salt, a peripheric NCCCCCN⊕ cyanine distortion occurs and in the sodium derivatives, solvated by either one or two 1,2-dimethoxyethane molecules, a cyclopentadienyl anion is formed. The structural perturbations induced by changing molecular charges are rationalized by extensive MNDO calculations, which on geometry optimization, reproduce the experimental structures and, in addition, provide charge distributions, further confirming the nN/π and π/π interactions already recognizable from the structural parameters." @default.
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- W2025754611 date "1994-12-14" @default.
- W2025754611 modified "2023-09-24" @default.
- W2025754611 title "Einkristall-Strukturen eines Donator-Akzeptor-substituierten Cyclopentadiens, seines Kations und seines dimeren Anions: Verschiedenartige Störungen eines Kohlenstoff-Fünfringes" @default.
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- W2025754611 doi "https://doi.org/10.1002/hlca.19940770810" @default.
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