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Probing P−H + −P Hydrogen Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants

✍ Scribed by Del Bene, Janet E.; Elguero, José; Alkorta, Ibon


Book ID
126330870
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
132 KB
Volume
111
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES


Probing the proton-transfer coordinate o
✍ Janet E. Del Bene; José Elguero 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 428 KB

## Abstract Scalar coupling constants have been computed using the EOM‐CCSD method for equilibrium structures of complexes stabilized by FH…P hydrogen bonds, as well as structures along the proton‐transfer coordinates of these complexes. Variations in the signs and absolute values of ^1^__J__(FH)

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A combined theoretical and experimental study of the stereochemical behavior of (31)P-(1)H spin-spin coupling constants has been performed in the series of trivinylphosphine and related trivinylphosphine oxide, sulfide and selenide. Theoretical energy-based conformational analysis of the title compo