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Issue 68, 2003

Synthesis, structural and spectroscopic study of the donor–acceptor complexes between fluorene and D2h cyano molecular building blocks

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Abstract

Three solid molecular complexes of fluorene with electron-withdrawing tetracyanoethylene, 1,2,4,5-tetracyanobenzene and 7,7,8,8-tetracyanoquinodimethane were synthesized. Single-crystal X-ray diffraction data elucidated the order–disorder aspects of the crystal structures ascribed to the different molecular symmetries of the employed building blocks. This hypothesis was confirmed by the structural and energetic results of ab initio periodic calculations. Donor–acceptor solid state interactions between molecular counterparts have been highlighted by electron and vibrational IR and Raman solid state spectroscopy, indicating a significant extent of electron density transfer from the fluorene unit towards the cyano-molecules. The experimental evidences of donor–acceptor interactions between molecular counterparts were compared to the lattice energies and solid state band-gaps, obtained by periodic calculations, and to the cluster HOMO–LUMO differences, obtained by isolated cluster calculations. A good agreement between spectral and theoretical data was found.

Graphical abstract: Synthesis, structural and spectroscopic study of the donor–acceptor complexes between fluorene and D2h cyano molecular building blocks

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Publication details

The article was received on 21 Jul 2003, accepted on 03 Oct 2003 and first published on 17 Oct 2003


Article type: Paper
DOI: 10.1039/B308380B
Citation: CrystEngComm, 2003,5, 388-394
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    Synthesis, structural and spectroscopic study of the donor–acceptor complexes between fluorene and D2h cyano molecular building blocks

    A. Arrais, E. Boccaleri, G. Croce, M. Milanesio, R. Orlando and E. Diana, CrystEngComm, 2003, 5, 388
    DOI: 10.1039/B308380B

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