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Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)

AuthorsAlkorta, Ibon ; Elguero, José ; Del Bene, Janet E.
KeywordsPhosphorus oxidation
P(III) binary complexes
Transition structures
13P chemical shieldings
EOM-CCSD spin-spin coupling constants
P(V) molecules
Issue Date2019
CitationChemical Physics Letters: 190-194 (2019)
AbstractAb initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(V) in reactions involving FCl and Cl as the oxidizing agents of PHX 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 (PHX + ClF) and (PHX + Cl) potential surfaces. Profiles of binding energies, P chemical shieldings, and EOM-CCSD spin-spin coupling constants J(P-Cl) on these surfaces exhibit similar patterns, with minimum values for transition structures.
Publisher version (URL)http://dx.doi.org/10.1016/j.cplett.2018.10.070
Identifiersdoi: 10.1016/j.cplett.2018.10.070
issn: 0009-2614
Appears in Collections:(IQM) Artículos
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