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Type: Journal article
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
Kosovel, Frances
Tiekink, Edward Richard Tom
Citation: Phosphorus Sulfur and Silicon and the Related Elements, 1999; 150(1):261-270
Publisher: Taylor & Francis
Issue Date: 1999
ISSN: 1042-6507
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
DOI: 10.1080/10426509908546392
Appears in Collections:Chemistry publications

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