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Título

H2XP:OH2 Complexes: Hydrogen vs. pnicogen bonds

AutorAlkorta, Ibon CSIC ORCID ; Del Bene, Janet E.; Elguero, José CSIC ORCID
Palabras clavePnicogen bonds
EOM-CCSD spin-spin coupling constants
Charge-transfer energies
Structures and binding energies
Ab initio calculations
CSD
Hydrogen bonds
Fecha de publicación2016
CitaciónCrystals 6 (2016)
ResumenA search of the Cambridge Structural Database (CSD) was carried out for phosphine-water and arsine-water complexes in which water is either the proton donor in hydrogen-bonded complexes, or the electron-pair donor in pnicogen-bonded complexes. The range of experimental P-O distances in the phosphine complexes is consistent with the results of ab initio MP2/aug’-cc-pVTZ calculations carried out on complexes HXP:OH, for X = NC, F, Cl, CN, OH, CCH, H, and CH3. Only hydrogen-bonded complexes are found on the H(CH)P:HOH and HP:HOH potential surfaces, while only pnicogen-bonded complexes exist on H(NC)P:OH, HFP:OH, H(CN)P:OH, and H(OH)P:OH surfaces. Both hydrogen-bonded and pnicogen-bonded complexes are found on the HClP:OH and H(CCH)P:OH surfaces, with the pnicogen-bonded complexes more stable than the corresponding hydrogen-bonded complexes. The more electronegative substituents prefer to form pnicogen-bonded complexes, while the more electropositive substituents form hydrogen-bonded complexes. The HXP:OH complexes are characterized in terms of their structures, binding energies, charge-transfer energies, and spin-spin coupling constantsJ(O-P),J(H-P), andJ(O-H) across hydrogen bonds, andJ(P-O) across pnicogen bonds.
Versión del editorhttp://dx.doi.org/10.3390/cryst6020019
URIhttp://hdl.handle.net/10261/134212
DOI10.3390/cryst6020019
Identificadoresdoi: 10.3390/cryst6020019
issn: 2073-4352
e-issn: 2073-4352
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