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|Title:||The influence of crystal packing effects upon the molecular structures of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined by X-ray crystallography and DFT molecular orbital calculations. Supramolecular aggregation patterns sustained by C-H⋯π interactions|
|Authors:||Bettens, R.P.A. |
|Citation:||Bettens, R.P.A., Dakternieks, D., Duthie, A., Kuan, F.S., Tiekink, E.R.T. (2009). The influence of crystal packing effects upon the molecular structures of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined by X-ray crystallography and DFT molecular orbital calculations. Supramolecular aggregation patterns sustained by C-H⋯π interactions. CrystEngComm 11 (7) : 1362-1372. ScholarBank@NUS Repository. https://doi.org/10.1039/b822682b|
|Abstract:||Crystallography shows that with the exception of the n = 1 and n = 6 derivatives, molecules of dinuclear Ph3Sn(CH2) nSnPh3, n = 1 to 8, display extended conformations where a pair of triphenyltin moieties are linked by methylene bridges of varying length. Discernable supramolecular aggregation patterns stabilised by C-H⋯π contacts lead to chains and ladders or even 2D arrays in most of the solid-state structures. In all but the n = 1 molecule, with inherent steric hindrance which precludes the adoption of molecular symmetry, symmetry is evident in all of the geometry optimised structures calculated using DFT methods; non-systematic variations in geometric parameters apparent in the experimental structures do not persist in the theoretical structures. The greatest disparity between the experimental and theoretical structures is found for the n = 6 compound, featuring a hexamethylene bridge. The linear conformation calculated in the gas-phase distorts to form a curved molecule to allow the more efficient crystal packing of spherical molecules, as for the spherical n = 1 molecule. In the remaining structures, the global crystal packing is based on the stacking of rod-like molecules. © 2009 The Royal Society of Chemistry.|
|Appears in Collections:||Staff Publications|
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