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- W2899393507 abstract "Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(V) in reactions involving FCl and Cl2 as the oxidizing agents of PH2X molecules, for X = F, Cl, H, NC, and CN. Stable P(III) binary complexes and P(V) molecules, and the transition states which connect these minima exist on all (PH2X + ClF) and (PH2X + Cl2) potential surfaces. Profiles of binding energies, 31P chemical shieldings, and EOM-CCSD spin-spin coupling constants J(P-Cl) on these surfaces exhibit similar patterns, with minimum values for transition structures." @default.
- W2899393507 created "2018-11-09" @default.
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- W2899393507 date "2019-01-01" @default.
- W2899393507 modified "2023-09-26" @default.
- W2899393507 title "Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)" @default.
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- W2899393507 doi "https://doi.org/10.1016/j.cplett.2018.10.070" @default.
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