Understanding the Influence of the Electronic Structure on the Crystal Structure of a TTF-PTM Radical Dyad

Sergi Vela, Manuel Souto, Imma Ratera, Concepció Rovira, Jaume Veciana

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    5 Citations (Scopus)

    Abstract

    © 2016 American Chemical Society. The understanding of the crystal structure of organic compounds, and its relationship to their physical properties, have become essential to design new advanced molecular materials. In this context, we present a computational study devoted to rationalize the different crystal packing displayed by two closely related organic systems based on the TTF-PTM dyad (TTF = tetrathiafulvalene, PTM = polychlorotriphenylmethane) with almost the same molecular structure but a different electronic one. The radical species (1), with an enhanced electronic donor-acceptor character, exhibits a herringbone packing, whereas the nonradical protonated analogue (2) is organized forming dimers. The stability of the possible polymorphs is analyzed in terms of the cohesion energy of the unit cell, intermolecular interactions between pairs, and molecular flexibility of the dyad molecules. It is observed that the higher electron delocalization in radical compound 1 has a direct influence on the geometry of the molecule, which seems to dictate its preferential crystal structure.
    Original languageEnglish
    Pages (from-to)10297-10303
    JournalJournal of Physical Chemistry A
    Volume120
    Issue number51
    DOIs
    Publication statusPublished - 29 Dec 2016

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