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The hypervalent PF4H species dimer: a system with double blue-shifted P–H···F hydrogen bonding?.
Autorzy
Rok wydania
2006
Czasopismo
Numer woluminu
419
Strony
362-368
DOI
10.1016/j.cplett.2005.12.014
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The hypervalent PF4H species dimer has been studied using second-order perturbation theory and coupled-cluster methods with augmented correlation-consistent basis sets up to truncated quadruple-zeta. The dimer involving two P-H⋯F contacts serves a model of weak interaction between PF4H molecules in the crystal. We found dimer structures of C 1 and Ci symmetry with interaction energy of the order of -2.5 kcal/mol. SAPT (symmetry-adapted perturbation theory) energy decomposition scheme reveals major electrostatic, polarization and dispersion stabilizing contributions. We are not conclusive as to the presence of improper H-bonding in this complex.
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2005.12.014
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