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. 2021 Aug 2;26(15):4677.
doi: 10.3390/molecules26154677.

Noble Gas in a Ring

Wei-Te Lin  1 , Ya-Jyun Shih  1 , Tzu-Jeng Hsu  2 , Wei-Ping Hu  1
Affiliations

Noble Gas in a Ring

Wei-Te Lin et al. Molecules. .

Abstract

We have designed a new type of molecule with a noble gas (Ng = Kr and Xe) atom in a six-membered ring. Their structures and stability have been studied by density functional theory and by correlated electronic structure calculations. The results showed that the six-membered ring is planar with very short Ng-O and Ng-N polar covalent bonds. The calculated energy barriers for all the unimolecular dissociation pathways are higher than 20 and 35 kcal/mol for Ng = Kr and Xe, respectively. The current study suggests that these molecules and their derivatives might be synthesized and observable at cryogenic conditions.

Keywords: bonding of noble gas; cyclic molecules; noble-gas chemistry; stability of noble-gas molecules.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Calculated structure of NgO3N2B2F2 (Ng = Kr, Xe). The bond distances are in angstroms and the bond angles in degrees. The numbers in blue and green are values calculated by the B3LYP/aptz and MP2/aptz methods, respectively. The values in red are NBO atomic charges at B3LYP/aptz level.
Figure 2
Figure 2
The calculated potential energy (in kcal/mol) profile for the dissociation pathway R1 at CCSD(T)/aptz//B3LYP/aptz level. The values in blue are for Ng = Kr and values in red are for Ng = Xe. The oxygen atoms are assumed to be in singlet state.
Figure 3
Figure 3
The calculated potential energy (in kcal/mol) profile for the dissociation pathway R2 at CCSD(T)/aptz//B3LYP/aptz level. The values in blue are for Ng = Kr and values in red are for Ng = Xe.
Figure 4
Figure 4
The calculated potential energy (in kcal/mol) profile for the dissociation pathway R3 at CCSD(T)/aptz//B3LYP/aptz level. The values in blue are for Ng = Kr and values in red are for Ng = Xe. The oxygen molecule is assumed to be in singlet state.
Figure 5
Figure 5
The potential energy (in kcal/mol) profile for the dissociation of NgON2B2F2 (Ng = Kr, Xe) at CCSD(T)/aptz//B3LYP/aptz level. The values in blue are for Ng = Kr and in red are for Ng = Xe.
Figure 6
Figure 6
Contour plots of the calculated electron density of XeO3N2B2F2 on (a) the ring plane (b) the XeO3 plane.
Figure 7
Figure 7
Contour plots of the calculated Laplace concentration of XeO3N2B2F2 on (a) the ring plane (b) the XeO3 plane. The red contour lines are in regions of charge concentration and the black contour lines are in regions of charge depletion. The blue lines pass points of zero gradients, and the dots are bond critical points.
Figure 8
Figure 8
Possible derivatives of NgO3N2B2F2.
See this image and copyright information in PMC

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