Please use this identifier to cite or link to this item:
|Scopus||Web of Science®||Altmetric|
|Title:||A comparison between crystallographic and theoretical structures for three hypervalent RSnCl₃ compounds|
|Other Titles:||A comparison between crystallographic and theoretical structures for three hypervalent RSnCl(3) compounds|
|Author:||Buntine, Mark Anthony|
Tiekink, Edward Richard Tom
|Citation:||Phosphorus Sulfur and Silicon and the Related Elements, 1999; 150(1):261-270|
|Publisher:||Taylor & Francis|
|School/Discipline:||School of Chemistry and Physics|
School of Chemistry and Physics : Chemistry
|Abstract:||Three compounds of the general formula RSnCl₃, where R contains an additional potential donor atom (i.e. O or Cl), have been subjected to ab initio geometry optimisation calculations. The interatomic parameters of the optimised geometries (calculated using Hartree-Fock (HF) theory, Density Functional Theory (DFT) and hybrid HF/DFT (B3LYP) theories, each employing the LanL2DZ basis set) are compared with previously determined crystallographic results. The study shows that Sn...O hypervalent interactions persist in the theoretical gas phase structures emphasising the chemical importance of such interactions. By contrast, intramolecular Sn...Cl interactions seen in the solid state do not persist in the theoretical structures suggesting that these may arise as a result of crystal packing effects.|
|Keywords:||tin; hypervalency; ab initio calculations|
|Appears in Collections:||Chemistry publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.