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

A. Stirling, I. Bakó, László Kocsis, László Hajba, J. Mink

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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
Volume109
Issue number11
DOIs
Publication statusPublished - 2009

Fingerprint

Hydration
hydration
Cations
Hydrogen bonds
Ions
hydrogen bonds
Ligands
cations
ligands
Solvation
Vibrational spectra
vibrational spectra
solvation
Molecular dynamics
ions
simulation
Experiments
molecular dynamics
Water
shift

Keywords

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

ASJC Scopus subject areas

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

Cite this

Pt(II)-ion hydration : Structural and vibrational characteristics from theory and experiment. / Stirling, A.; Bakó, I.; Kocsis, László; Hajba, László; Mink, J.

In: International Journal of Quantum Chemistry, Vol. 109, No. 11, 2009, p. 2591-2598.

Research output: Contribution to journalArticle

@article{be2591d53fc247b9977515acf786208d,
title = "Pt(II)-ion hydration: Structural and vibrational characteristics from theory and experiment",
abstract = "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.",
keywords = "ab initio molecular dynamics, Hydration, Pt(II), Simulation, Vibrational spectra",
author = "A. Stirling and I. Bak{\'o} and L{\'a}szl{\'o} Kocsis and L{\'a}szl{\'o} Hajba and J. Mink",
year = "2009",
doi = "10.1002/qua.22151",
language = "English",
volume = "109",
pages = "2591--2598",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "11",

}

TY - JOUR

T1 - Pt(II)-ion hydration

T2 - Structural and vibrational characteristics from theory and experiment

AU - Stirling, A.

AU - Bakó, I.

AU - Kocsis, László

AU - Hajba, László

AU - Mink, J.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

KW - ab initio molecular dynamics

KW - Hydration

KW - Pt(II)

KW - Simulation

KW - Vibrational spectra

UR - http://www.scopus.com/inward/record.url?scp=67649819566&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67649819566&partnerID=8YFLogxK

U2 - 10.1002/qua.22151

DO - 10.1002/qua.22151

M3 - Article

AN - SCOPUS:67649819566

VL - 109

SP - 2591

EP - 2598

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 11

ER -