2024-03-28T17:10:01Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1746422021-10-27T11:57:27Zcom_10261_81com_10261_5col_10261_334
Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)
Alkorta, Ibon
Elguero, José
Del Bene, Janet E.
Comunidad de Madrid
Ministerio de Economía, Industria y Competitividad (España)
Phosphorus oxidation
P(III) binary complexes
Transition structures
13P chemical shieldings
EOM-CCSD spin-spin coupling constants
P(V) molecules
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.
This work was carried out with financial support from the
Ministerio de Economía, Industria y Competitividad, Spain (Project No.
CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid
(S2013/MIT2841, Fotocarbon). Thanks are also given to the Ohio
Supercomputer Center and CTI (CSIC) for their continued computational
support.
Peer Reviewed
2019-01-24T10:34:02Z
2019-01-24T10:34:02Z
2019
2019-01-24T10:34:02Z
artículo
http://purl.org/coar/resource_type/c_6501
doi: 10.1016/j.cplett.2018.10.070
issn: 0009-2614
Chemical Physics Letters: 190-194 (2019)
http://hdl.handle.net/10261/174642
10.1016/j.cplett.2018.10.070
http://dx.doi.org/10.13039/100012818
http://dx.doi.org/10.13039/501100010198
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2015-63997-C2-2-P
http://dx.doi.org/10.1016/j.cplett.2018.10.070
Sí
none
Elsevier