An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid

Christopher J. Cramer, Clifford E. Dykstra, Scott E. Denmark

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Abstract

Large basis set, well-correlated ab initio electronic structure calculations have been performed on the H3PO isomers, phosphine oxide and phosphinic acid. The difference in equilibrium stabilities is less than 3 kcal mol and the barrier to unimolecular rearrangement was found to be 68 kcal mol.

Original languageEnglish (US)
Pages (from-to)17-21
Number of pages5
JournalChemical Physics Letters
Volume136
Issue number1
DOIs
StatePublished - Apr 24 1987
Externally publishedYes

Bibliographical note

Funding Information:
Dr. Shi-yi Liu is thankedfo r her advicea ndf or her assistancteo oneo f us (CJC) in carryingo ut thec al-culationsT. his work wass upportedin part by NSF grantst o CED (CHE84-19496)a nd to SED (CHE-8451321).

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