Intermolecular interactions involving noble-gas hydrides: Where the blue shift of vibrational frequency is a normal effect

Lignell, Antti; Khriachtchev, Leonid

doi:10.1016/j.molstruc.2008.07.010

Cited by 59 publications

(95 citation statements)

References 79 publications

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“…[7][8][9][10] The complexes of noble-gas hydrides with other molecules have attracted both theoretical and experimental interest. 9,10 Upon interaction with other molecules, the HNgY molecules as a rule exhibit blue shifts of the H−Ng stretching frequencies with a few theoretical exceptions. These blue shifts are observed not only for interaction with the H−Ng part, which may be called "improper hydrogen bond," 11 but also for intermolecular interactions without bonding to the hydrogen atom of HNgY.…”

Section: Introductionmentioning

confidence: 99%

“…This blue-shift effect was explained by the enhanced charge separation (HXe) + Y − upon complex formation. 10 Based on the experience with the HNgY complexes, 10 one may expect to observe higher H−Ng stretching frequencies in matrices with larger dielectric constants. In fact, the calculations with the polarizable continuum model predict exactly this trend.…”

Section: Introductionmentioning

confidence: 99%

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Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Kalinowski

Gerber

Räsänen

et al. 2014

The Journal of Chemical Physics

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We study the environmental effect on molecules embedded in noble-gas (Ng) matrices. The experimental data on HXeCl and HKrCl in Ng matrices is enriched. As a result, the H−Xe stretching bands of HXeCl are now known in four Ng matrices (Ne, Ar, Kr, and Xe), and HKrCl is now known in Ar and Kr matrices. The order of the H−Xe stretching frequencies of HXeCl in different matrices is ν(Ne) < ν(Xe) < ν(Kr) < ν(Ar), which is a non-monotonous function of the dielectric constant, in contrast to the "classical" order observed for HCl: ν(Xe) < ν(Kr) < ν(Ar) < ν(Ne). The order of the H−Kr stretching frequencies of HKrCl is consistently ν(Kr) < ν(Ar). These matrix effects are analyzed theoretically by using a number of quantum chemical methods. The calculations on these molecules (HCl, HXeCl, and HKrCl) embedded in single Ng layer cages lead to very satisfactory results with respect to the relative matrix shifts in the case of the MP4(SDQ) method whereas the B3LYP-D and MP2 methods fail to fully reproduce these experimental results. The obtained order of frequencies is discussed in terms of the size available for the Ng hydrides in the cages, probably leading to different stresses on the embedded molecule. Taking into account vibrational anharmonicity produces a good agreement of the MP4(SDQ) frequencies of HCl and HXeCl with the experimental values in different matrices. This work also highlights a number of open questions in the field.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Kalinowski

Gerber

Räsänen

et al. 2014

The Journal of Chemical Physics

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“…14 The effect of complexation on the electronic structure of HNgY molecules is observable in experiments by measuring the shift in the IR spectra of the H-Ng stretch vibration. Usually, a blue shift of this vibration is measured which originates from the enhanced (HNg) + Y À ion-pair character upon complexation 15 and is related to the shortening of the H-Ng bond. The blue shifted H-Ng stretch can therefore imply stabilization with respect to dissociation through the H-Ng stretch coordinate.…”

Section: Introductionmentioning

confidence: 99%

Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Tsivion

Räsänen

Gerber

2013

Phys. Chem. Chem. Phys.

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HNgY molecules are chemically-bound compounds of a noble-gas atom (Ng) with a hydrogen and with an electronegative group Y. There is considerable current interest in the stability of these species in different types of media. The kinetic stability of several compounds, HXeOH, HXeOXeH, HXeBr and HXeCCH, in water clusters is explored by ab initio calculations. It is found that the kinetic stability of the compounds is reduced by the water environment, generally falling off with the number of H 2 O molecules. For a relatively modest number of water molecules, the compounds decompose spontaneously. Implications of the results for storage of HNgY in molecular media are discussed.

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“…6,7,10,[13][14][15] A standard procedure for preparing these species includes photodissociation of HY precursors and thermal mobilization of H atoms in noble-gas matrices. At present, 23 noble-gas hydrides are known, 10 including a neutral chemical compound of argon, HArF.…”

Section: Introductionmentioning

confidence: 99%

Matrix-Isolation and ab Initio Study of HNgCCF and HCCNgF Molecules (Ng = Ar, Kr, and Xe)

et al. 2010

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We report three new noble-gas molecules prepared in low-temperature Kr and Xe matrices from the HCCF precursor by UV photolysis and thermal annealing. The identified molecules are two noble-gas hydrides HNgCCF (Ng ) Kr and Xe) and a molecule of another type, HCCKrF. These molecules are assigned with the help of ab initio calculations. All strong absorptions predicted by theory are found in experiments with proper deuteration shifts. The experiments and theory suggest a higher stability against dissociation of HNgCCF molecules compared to HNgCCH reported previously. Surprisingly, only very tentative traces of HCCXeF, which is computationally very stable, are found in experiments. No strong evidence of similar argon compounds is found here.

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Intermolecular interactions involving noble-gas hydrides: Where the blue shift of vibrational frequency is a normal effect

Cited by 59 publications

References 79 publications

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Matrix-Isolation and ab Initio Study of HNgCCF and HCCNgF Molecules (Ng = Ar, Kr, and Xe)

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