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http://hdl.handle.net/10261/101451
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dc.contributor.author | Del Bene, Janet E. | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Sánchez-Sanz, Goar | - |
dc.contributor.author | Elguero, José | - |
dc.date.accessioned | 2014-08-29T11:29:49Z | - |
dc.date.available | 2014-08-29T11:29:49Z | - |
dc.date.issued | 2013 | - |
dc.identifier | doi: 10.1021/jp401480y | - |
dc.identifier | issn: 1089-5639 | - |
dc.identifier | e-issn: 1520-5215 | - |
dc.identifier.citation | The journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 117: 3133- 3141 (2013) | - |
dc.identifier.uri | http://hdl.handle.net/10261/101451 | - |
dc.description.abstract | Ab initio MP2/aug'-cc-pVTZ calculations have been performed to investigate the structures and energies of binary complexes LA:PH2F and LA:PH3 and of ternary complexes LA:H2FP:NFH2 and LA:H3P:NH3 in which the pnicogen-bonded P atom also acts as an electron-pair donor to a Lewis acid (LA), for LA = BH3, NCH, ClH, FH, FCl, and HLi. Hydrogen bonds, halogen bonds, and dative covalent bonds are found at P in some cases, depending on the nature of the Lewis acid. HLi forms a lithium bond with P only in the binary complex HLi:PH3. The binding energies of ternary complexes exhibit a classical synergistic effect, although the computed cooperativity may be overestimated due to neglect of the interaction of the Lewis acid with NH2F or NH3 in some cases. The hydrogen-bonding Lewis acids appear to have little effect on the strength of the P⋯N bond, while the remaining Lewis acids strengthen the pnicogen bond. 31P absolute chemical shieldings increase in LA:H2FP:NFH2 complexes relative to the corresponding LA:PH2F complexes as the positive charge on P decreases, while chemical shieldings decrease in LA:H3P:NH3 relative to the corresponding LA:PH3 complexes as the positive charge increases. Absolute values of 1pJ(P-N) spin-spin coupling constants in complexes LA:H2FP:NFH2 decrease as the P-N distance decreases. It appears that this behavior is associated with the presence of a second intermolecular interaction, whether electron-donation by P or hydrogen bond formation at P-F. | - |
dc.publisher | American Chemical Society | - |
dc.rights | closedAccess | - |
dc.title | Phosphorus as a simultaneous electron-pair acceptor in intermolecular P⋯N pnicogen bonds and electron-pair donor to lewis acids | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/jp401480y | - |
dc.date.updated | 2014-08-29T11:29:49Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | none | - |
item.openairetype | artículo | - |
item.fulltext | No Fulltext | - |
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