Title
Comment on “Noble gas decorated planar tetracoordinate oxygen” by K. Sarmah, F. Yashmin, A. Das, L.-X. Bai, J.-C. Guo and A. K. Guha, Phys. Chem. Chem. Phys., 2025, 27, 10923
Date Issued
21 January 2026
Access level
metadata only access
Resource Type
Controlled Vocabulary for Resource Type Genres::reseña::comentario
Author(s)
Vásquez-Espinal A.
Pino-Rios R.
Universidad Arturo Prat
Universidad Andrés Bello
Abstract
In a recent study, Sarmah et al. (Phys. Chem. Chem. Phys., 2025, 27, 10923, https://doi.org/10.1039/D5CP01278C) reported a planar tetracoordinate oxygen structure as the global minima of the ONg<inf>4</inf><sup>2+</sup> (Ng = He, Ne) species. However, their analysis was restricted to the singlet state. Here, we reexamined the potential energy surfaces of these systems considering both singlet and triplet states. Our results reveal that the true global minima correspond to triplet states with C<inf>2v</inf> symmetry, which lie significantly lower in energy than the previously reported D<inf>4h</inf> singlet structures. Furthermore, Born–Oppenheimer molecular dynamics simulations at 298 and 350 K show that both OHe<inf>4</inf><sup>2+</sup> and ONe<inf>4</inf><sup>2+</sup> dissociate spontaneously, suggesting that these species are metastable at ambient temperature and may only persist under cryogenic conditions. These findings highlight the importance of accounting for multiple spin states when searching for global minima in systems with unconventional bonding motifs.
Start page
2734
End page
2736
Volume
28
Issue
3
Scopus EID
2-s2.0-105028118933
PubMed ID
Resource of which it is part
Physical Chemistry Chemical Physics
Sources of information:
Scopus
Directorio de Producción Científica