Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations (Articolo in rivista)

Type
Label
  • Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp103783j (literal)
Alternative label
  • G. Saielli (2010)
    Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • G. Saielli (literal)
Pagina inizio
  • 7261 (literal)
Pagina fine
  • 7265 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 114 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova (literal)
Titolo
  • Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations (literal)
Abstract
  • We have employed computational protocols to determine the differential solvation free energy in water of oxonium and ammonium ions. We have focused our analysis on pairs of onium ions having the same hydrocarbon content and substitutional pattern (HCSP pairs). In agreement with previous suggestions (Taft, R. W.; Wolf. J. F.; Beauchamp, J. L.; Scorrano, G.; Arnett, E. M. J. Am. Chem. Soc. 1978, 100, 1240), we found that cavitation and van der Waals terms do not contribute to the differential solvation free energy. Moreover, we observe that oxonium ions are more strongly solvated than the analogous ammonium ions even though the former ones have fewer H-bond donor sites. The performance of two different continuum solvation models, PCM and SMD, is discussed. (literal)
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