Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

10-15-2005

Journal or Book Title

Inorganic Chemistry

Volume

44

Issue

23

First Page

8426

Last Page

8432

DOI

10.1021/ic051228w

Abstract

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.

Comments

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

Rights

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Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

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