Abstract
The gas electron diffraction structure of 1,3-dithietane 1,1,3,3-tetraoxide has been determined using the SARACEN method to restrain parameters that otherwise could not be refined. Quantum chemical calculations for this species showed that the potential-energy surface was extremely flat, and this was also observed from the diffraction experiments. The difference in goodness of fit for the diffraction experiment between a planar ring and one puckered by up to 9A degrees was very small. Calculations were also performed for a variety of similar species with different numbers of oxygen atoms attached to the sulphur atoms. Topological analysis of the electron density, and electron localisation function studies of the relevant molecules, have given deeper insight into the nature of their bonding, and suggested how spatial localisation of electron pairs may influence the molecular structure.
Original language | English |
---|---|
Pages (from-to) | 827-835 |
Number of pages | 9 |
Journal | Structural Chemistry |
Volume | 24 |
Issue number | 3 |
DOIs | |
Publication status | Published - Jun 2013 |
Keywords
- Gas electron diffraction
- Dithietanes
- Quantum chemical calculations
- SARACEN
- AIM theory
- Electron localisation function
- GAUSSIAN-BASIS SETS
- CORRELATED MOLECULAR CALCULATIONS
- AB-INITIO
- ORGANOSULFUR COMPOUNDS
- THERMAL-DECOMPOSITION
- CRYSTALLINE PHASES
- SYSTEMS
- ATOMS
- TETRAFLUORO-1,3-DITHIETANE
- DITHIETANE-1,3-DIOXIDE