Vibrational structure of an electrostatically bound ion–water complex

Lessen, Dan; Asher, R.L.; Brucat, P.J.

doi:10.1063/1.459001

Cited by 74 publications

(57 citation statements)

References 8 publications

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“…Gas phase ion chemistry explores model metal cationwater complexes, 1-5 but their spectroscopy is limited. [6][7][8][9][10][11] Lisy and co-workers studied alkali cation-water complexes in the O-H stretch region with infrared photodissociation ͑IRPD͒ spectroscopy. 11 Our group has recently applied IRPD to transition metal ion complexes.…”

Section: Infrared Spectroscopy Of V ¿mentioning

confidence: 99%

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction

Walker¹,

Walters²,

Pillai³

et al. 2003

The Journal of Chemical Physics

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V + ( H 2 O ) Ar n and V+(D2O)Arn complexes are studied with mass-selected infrared photodissociation spectroscopy in the O–H (O–D) stretch region. Two vibrational bands are measured 50–80 cm−1 to the red from the symmetric and asymmetric stretches in free water. Rotational analysis for V+(H2O)Ar indicates a C2v geometry with argon opposite water and significant expansion of the H–O–H angle. The v=1 level in the asymmetric stretch undergoes distortion consistent with selective excitation into the coordinate of an insertion reaction.

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Section: Infrared Spectroscopy Of V ¿mentioning

confidence: 99%

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction

Walker¹,

Walters²,

Pillai³

et al. 2003

The Journal of Chemical Physics

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“…In experiments, a variety of mass spectrometric [8][9][10][11] and spectroscopic methods [12][13][14] have been applied to investigate the thermochemical information and solvation structures of M þ (H 2 O) n cluster ions. Especially, infrared (IR) spectroscopy is a powerful tool for exploring the solvation structures because certain vibrations of solvent molecules are extremely sensitive to the changes in their bonding environment, and in recent years, IR photodissociation (IRPD) spectroscopy have been applied to metal cation complexes.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on structures and vibrational spectra of M⁺(H₂O)Ar (M = Cu, Ag, Au)

Song

Zhao

Zhang

et al. 2011

Int J of Quantum Chemistry

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A theoretical study on the structures and vibrational spectra of M þ (H 2 O)Ar 0-1 (M ¼ Cu, Ag, Au) complexes was performed using ab initio method. Geometrical structures, binding energies (BEs), OH stretching vibrational frequencies, and infrared (IR) absorption intensities are investigated in detail for various isomers with Ar atom bound to different binding sites of M þ (H 2 O). CCSD(T) calculations predict that BEs are 14.5, 7.5, and 14.4 kcal/mol for Ar atom bound to the noble metal ion in M þ (H 2 O)Ar (M ¼ Cu, Ag, Au) complexes, respectively, and the corresponding values have been computed to be 1.5, 1.3, and 2.1 kcal/mol when Ar atom attaches to a H atom of water molecule. The former structure is predicted to be more stable than the latter structure. Moreover, when compared with the M þ (H 2 O) species, tagging Ar atom to metal cation yields a minor perturbation on the IR spectra, whereas binding Ar atom to an OH site leads to a large redshift in OH stretching vibrations. The relationships between isomers and vibrational spectra are discussed.

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“…There are still not much experimental data on vibrational spectra and structure of ion-water clusters. However, recently, there have been some measurements of frequencies using photodissociation [7] or by direct measurement [15].…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of [Li(H₂O)_n]⁺ and [K(H₂O)_n]⁺ (n = 1−4) complexes

Wójcik¹,

Mains²,

Devlin³

1995

Int J of Quantum Chemistry

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mThe geometries, successive binding energies, vibrational frequencies, and infrared intensities are calculated for the [Li(HzO),J+ and [K(H20),,]+ (n = 1-4) complexes. The basis sets used are 6-31~" and L A N L~D Z (Los Alamos ECP+DZ) at the SCF and MP2 levels. There is an agreement for calculated structures and frequencies between the MP2/6-31G* and MP2fLANLIDZ basis sets, which indicates that the latter can be used for calculations of water complexes with heavier ions. Our results are in a reasonable agreement with available experimental data and facilitate experimental study of these complexes. 0

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Vibrational structure of an electrostatically bound ion–water complex

Cited by 74 publications

References 8 publications

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction

Theoretical study on structures and vibrational spectra of M⁺(H₂O)Ar (M = Cu, Ag, Au)

Theoretical study of [Li(H₂O)_n]⁺ and [K(H₂O)_n]⁺ (n = 1−4) complexes

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Vibrational structure of an electrostatically bound ion–water complex

Cited by 74 publications

References 8 publications

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction

Theoretical study on structures and vibrational spectra of M+(H2O)Ar (M = Cu, Ag, Au)

Theoretical study of [Li(H2O)n]+ and [K(H2O)n]+ (n = 1−4) complexes

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Product

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Theoretical study on structures and vibrational spectra of M⁺(H₂O)Ar (M = Cu, Ag, Au)

Theoretical study of [Li(H₂O)_n]⁺ and [K(H₂O)_n]⁺ (n = 1−4) complexes