Do metal⋯water hydrogen bonds hold in solution? Insight from Ab initio molecular dynamics simulations

Pietro Vidossich, Manuel Á Ortuño, Gregori Ujaque, Agustí Lledõs

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Hydration pattern: The involvement of transition metal atoms as proton acceptors in hydrogen bonding interactions has been revealed recently by neutron diffraction studies. Here, by a realistic model system we show computationally that indeed such interaction hold in solution, although the picture of the solvation shell arising from simulations is more complex than what may be inferred from crystal data and quantum chemical calculations based on small size models (see picture).

Original languageEnglish (US)
Pages (from-to)1666-1668
Number of pages3
JournalChemPhysChem
Volume12
Issue number9
DOIs
StatePublished - Jun 20 2011

Keywords

  • ab initio calculations
  • hydration
  • hydrogen bonds
  • molecular dynamics
  • platinum

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