Hypervalency in sulfur? ab initio and DFT studies of the structures of thiosulfate and related sulfur oxyanions

  title={Hypervalency in sulfur? ab initio and DFT studies of the structures of thiosulfate and related sulfur oxyanions},
  author={Akiko Nishimoto and Daisy Y. Zhang},
  journal={Sulfur Letters},
  pages={171 - 180}
The structures of thiosulfate (S2O3 2−) and four other isovalent sulfur oxyanions, S m O n 2− have been investigated at the MP2, MP4, and B3LYP levels of theory, with 6−31+G* as the basis set. By comparing the bond lengths in the dianions with those in the doubly protonated molecules, H2S m O n , the sulfur–oxygen and sulfur–sulfur bond orders have been estimated, based on a valence bond theory model. The conventional Lewis structures, which represent the central S atom as forming six covalent… 

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