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Computational Study of Sulfur Atom-Transfer Reactions from Thiiranes to ER3 (E = As, P; R = CH3, Ph)
Inorganic Chemistry
  • Abdellatif Ibdah, Iowa State University
  • James H. Espenson, Iowa State University
  • William S. Jenks, Iowa State University
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Computational estimates have been made for the PS and AsS bond strengths in triphenylphosphine sulfide and triphenylarsine sulfide, on the basis of G3 calculations for the methyl analogues and isodesmic-exchange reactions. Also, with the performance of the G3 method level for related compounds taken into consideration, the best estimates are 82 and 68 kcal/mol, respectively. While the value for triphenylarsine sulfide is within 2 kcal/mol of the single experimental estimate, that for triphenylphosphine sulfide is lower by 6 kcal/mol. (Capps, K. B.; Wixmerten, B.; Bauer, A.; Hoff, C. D. Inorg. Chem. 1998, 37, 2861−2864.) Despite virtually identical electronegativities of P and As, it is found that there is greater charge separation in the PS bond. It is found that S atom transfer from thiiranes to arsines is exothermic.

Reprinted (adapted) with permission from Inorganic Chemistry, 44(23); 8426-8432. Doi: 10.1021/ic051228w. Copyright 2005 American Chemical Society.

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Abdellatif Ibdah, James H. Espenson and William S. Jenks. "Computational Study of Sulfur Atom-Transfer Reactions from Thiiranes to ER3 (E = As, P; R = CH3, Ph)" Inorganic Chemistry Vol. 44 Iss. 23 (2005) p. 8426 - 8432
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