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

doi:10.1016/0009-2614(87)87290-1

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 language	English (US)
Pages (from-to)	17-21
Number of pages	5
Journal	Chemical Physics Letters
Volume	136
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(87)87290-1
State	Published - Apr 24 1987
Externally published	Yes

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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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.",

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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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doi = "10.1016/0009-2614(87)87290-1",

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AU - Cramer, Christopher J.

AU - Dykstra, Clifford E.

AU - Denmark, Scott E.

N1 - 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).

PY - 1987/4/24

Y1 - 1987/4/24

N2 - 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.

AB - 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.

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

Abstract

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