Abstract
Small functional siloxane units have gained great interest as molecular model systems for mimicking more complex silicate structures both in nature and in materials chemistry. The crystal structure of chloropentaphenyldisiloxane, which was synthesized for the first time, was elucidated by single-crystal X-ray diffraction analysis. The molecular crystal packing was studied in detail using state-of-the-art Hirshfeld surface analysis together with a two-dimensional fingerprint mapping of the intermolecular interactions. It was found that the phenyl C–H bonds act as donors for both weak C–H···π and C–H···Cl hydrogen bond interactions. The influence of intramolecular Si–O–Si bond parameters on the acceptor capability of functional groups in intermolecular hydrogen bond interactions is discussed.
Highlights
Chemistry 2021, 3, 444–453. https://Siloxanes are known to be quite resistant towards thermal and chemical decomposition [1]
We recently reported on monofunctionalized disiloxane units that served as simplified molecular model systems for investigating the reactivity and chemoselectivity in targeted further transformations [15]
The crystal structure was solved with SHELXT 2018/2 [42,43] and a full-matrix least-squares refinement based on F2 was carried out with SHELXL-2018/3 [43,44,45] using Olex2 [46]
Summary
Siloxanes are known to be quite resistant towards thermal and chemical decomposition [1] Their structural motif, the Si–O–Si bond, forms the basis for silicate minerals in nature, which are built from both geological [2] and biosilicification processes [3], and the backbone for technologically important organic–inorganic hybrid polymers (silicones) [4] and for new synthetic silicate materials [5,6]. The identification of weak intermolecular interactions in molecular crystals is an interesting undertaking with the aim of gaining knowledge about structure-forming forces and making it usable for the targeted formation of functional crystalline networks [21,22]. The assembly of several siloxane units to form complex framework structures requires a more detailed study of intermolecular interactions. As already successfully applied in previous work [15,38,39,40], we took advantage of the good crystallization properties that result when compounds are equipped with triphenylsiloxy groups
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