TY - JOUR
T1 - An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid
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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U2 - 10.1016/0009-2614(87)87290-1
DO - 10.1016/0009-2614(87)87290-1
M3 - Article
AN - SCOPUS:0002204406
SN - 0009-2614
VL - 136
SP - 17
EP - 21
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -