An ab initio study of the noble gas compound HKrCl

Yockel, Scott; Seals, James J.; Wilson, Angela K.

doi:10.1016/j.cplett.2004.06.082

Cited by 19 publications

(13 citation statements)

References 29 publications

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“…This reaction is exoergic, for all studied HNgY species. 17,[23][24][25][26][27][28] HNgY compounds are thus metastable molecules. However, the energy barrier for process (1) is quite high, of the order of 2 eV.…”

Section: Model Systems Methods and Computational Detailsmentioning

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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Section: Model Systems Methods and Computational Detailsmentioning

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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“…Reaction (1), known as the 2-body (2B) process, can be described as a bending motion of the H atom around the Xe atom. This reaction is exoergic, as is the corresponding dissociation for all studied HNgY species, [10][11][12][20][21][22][23] HXeCCH is thus a metastable molecule. However, the energy barrier for process (1) is quite high, of the order of 2.0 eV.…”

Section: Model Systems Methods and Computational Detailsmentioning

confidence: 77%

Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene

Tsivion

Gerber

2011

Phys. Chem. Chem. Phys.

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Noble-gas hydrides such as HXeCCH are prepared in cryogenic noble-gas matrices where they are stable. Molecular dynamics simulations reported here predict that HXeCCH is chemically stable in clusters of acetylene, and that stability prevails for temperatures of at least 150 K, at which the clusters are liquid-like. The HXeCCH(C(2)H(2))(n) clusters are studied for sizes up to n = 7. Ab Initio Molecular Dynamics trajectories of 10 ps duration are computed using BLYP-D DFT potential. The liquid-like nature of the system at 150 K is reflected in large amplitude motion of intermolecular distances and orientations. In addition, structures, energetics, NBO charges and bonding analysis at equilibrium are also reported. Complexation is found to be energetically favorable, and to increase the stability of the HXeCCH molecule. The significance of the existence of stable liquid-like complexes of noble-gas hydrides is discussed.

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“…Several calculations were performed with DFT and TDDFT methods by using the Gaussian16 package . The hybrid exchange–correlation B3LYP, PBE0, and the long-range corrected CAM-B3LYP functionals coupled to the def2-SVP basis set were used to optimize the molecular geometry. The statistical thermodynamic calculations were carried out in the same level for the geometry optimization.…”

Section: Methodsmentioning

confidence: 99%

Insights into the Luminescence Thermochromism of a Triarylboron Derivative: The Role of Intramolecular Group Interaction

Xie

Zhang

et al. 2020

J. Phys. Chem. A

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The organic fluorescent probes for temperature have received increasing interest due to their extremely high spatial and temporal resolution. A few of triarylboron derivatives, as almost the only molecular probes consisting of a single luminophore, have the ability to change their luminescent color at different temperatures. The mechanism of their luminescence thermochromism is controversial. Herein, several spectral experiments, along with time-dependent density functional theory (TDDFT) and coupled-cluster (CC) calculations, are carried out to elucidate the temperature-dependent luminescence. The CC rather than the TDDFT methods give a relatively reasonable explanation for the experimental results. Consequently, the thermochromism is now considered as the result of conformational thermal equilibria that occur in both the excited and ground states. Besides, an unusual conformer with intramolecular excimer characteristic plays a crucial role in the attractive luminescence behavior.

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An ab initio study of the noble gas compound HKrCl

Cited by 19 publications

References 29 publications

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

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

Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene

Insights into the Luminescence Thermochromism of a Triarylboron Derivative: The Role of Intramolecular Group Interaction

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