Pt(II)-ion hydration: Structural and vibrational characteristics from theory and experiment

András Stirling, Imre Bakó, László Kocsis, László Hajba, János Mink

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IR, Raman measurements, and ab initio molecular dynamics simulations have been carried out to describe and understand the structural and dynamic behavior of hydrated Pt2+ ion in water. The experiments have revealed strong red-shifted O-H bond frequencies and blue-shifted ligand deformation bands. The simulations have showed that the presence of the doubly charged cation and the enhanced hydrogen bond formations between the first and second shells result in significant structural changes in the first solvation shell, which in turn yield the characteristic shifts in the vibrational spectra. The weakening of the ligand O-H bonds and the strengthened hydrogen-bonds around the cation can be accounted for as the result of the strong Coulombic field of the Pt(II)-ion.

Original languageEnglish
Pages (from-to)2591-2598
Number of pages8
JournalInternational Journal of Quantum Chemistry
Issue number11
Publication statusPublished - Jul 9 2009



  • Hydration
  • Pt(II)
  • Simulation
  • Vibrational spectra
  • ab initio molecular dynamics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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