The nature and strength of SO bonding has been investigated by ab initio theoretical calculations on a series of sulfenic acids, sulfoxides, sulfones and sulfuranes. The SO bond orders and the valence of sulfur were computed at fully optimized geometries with STO-3G, STO-3G* and 3-21G* basis sets and were correlated with the calculated SO bond lengths and sulfur 2p ionization potentials, respectively. The SO linkage was characterized by several experimental and theoretical indices in a wide range of bond lengths. Further evidence has been found to support the importance of the sulfur d orbitals in hypervalent compounds.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry