Please use this identifier to cite or link to this item:
|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|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jul 22, 2018
WEB OF SCIENCETM
checked on Jun 19, 2018
checked on May 11, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.