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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
| Content Provider | Semantic Scholar |
|---|---|
| Author | Bettens, Ryan Phillip Anthony Dakternieks,, Dainis Duthie, A. Brad Kuan, Fong Sheen Tiekink, Edward R. T. |
| Copyright Year | 2009 |
| 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. |
| Starting Page | 1362 |
| Ending Page | 1372 |
| Page Count | 11 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/B822682B |
| Volume Number | 11 |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/ce/b8/b822682b/b822682b.pdf |
| Alternate Webpage(s) | https://doi.org/10.1039/B822682B |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
