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Title

Homo- and heterochiral dimers (PHFX) 2, X = Cl, CN, CH 3, NC: To what extent do they differ?

AuthorsDel Bene, J.E.; Sánchez-Sanz, Goar; Alkorta, Ibon ; Elguero, José
Issue Date2012
PublisherElsevier
CitationChemical Physics Letters 538: 14- 18 (2012)
AbstractAb initio MP2/aug'-cc-pVTZ calculations have been performed to determine if intermolecular P-P distances, Z-P-P angles, binding energies, 31P chemical shieldings, or EOM-CCSD spin-spin coupling constants can differentiate between corresponding C 2 (homochiral) and C i (heterochiral) dimers (PHFX) 2, X = Cl, CN, CH 3, NC. With one exception, C i isomers have shorter P-P distances than corresponding C 2 isomers. Neither binding energies, Z-P-P angles, chemical shieldings, nor spin-spin coupling constants 1pJ(P-P) exhibit patterns which distinguish between corresponding C 2 and C i isomers. 1pJ(P-P) values correlate linearly with P-P distances, so that experimental values of 1pJ(P-P) could be used to extract intermolecular P-P distances. © 2012 Elsevier B.V. All rights reserved.
URIhttp://hdl.handle.net/10261/62330
DOI10.1016/j.cplett.2012.04.039
Identifiersdoi: 10.1016/j.cplett.2012.04.039
issn: 0009-2614
Appears in Collections:(IQM) Artículos
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