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Título: | Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V) |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Del Bene, Janet E. | Palabras clave: | Phosphorus oxidation P(III) binary complexes Transition structures 13P chemical shieldings EOM-CCSD spin-spin coupling constants P(V) molecules |
Fecha de publicación: | 2019 | Editor: | Elsevier | Citación: | Chemical Physics Letters: 190-194 (2019) | Resumen: | 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 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. | Versión del editor: | http://dx.doi.org/10.1016/j.cplett.2018.10.070 | URI: | http://hdl.handle.net/10261/174642 | DOI: | 10.1016/j.cplett.2018.10.070 | Identificadores: | doi: 10.1016/j.cplett.2018.10.070 issn: 0009-2614 |
Aparece en las colecciones: | (IQM) Artículos |
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accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
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