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Is it possible to synthesize MNg42+(Sb2F11−1)2 (Ng=Ar,Ne,He,M=Au, Ag, Cu) bulk salt compounds?
  • xiaoyong yang
xiaoyong yang
Qilu University of Technology
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Abstract

The existence and stability of MNg42+(Sb2F11−1)2 (Ng=Ar,Ne,He,M=Au, Ag, Cu) salt compounds are theoretically investigated in this study. This undertaking is carried out to address the following challenges: (1) synthesizing a bulk salt compound containing a noble gas lighter than krypton and (2) synthesizing the congeners of AuXe42+(Sb2F11−1)2 containing noble gases other than Xe. The reliability of our calculations on the MNg42+(Sb2F11−1)2 (Ng=Ar,Ne,He,M=Au, Ag, Cu) systems is assessed by benchmark calculations of the well-known AuXe42+(Sb2F11−1)2 salt. In the benchmark calculations, a two-pronged evaluation strategy, including direct and indirect evaluation methods, is used to theoretically investigate the spectroscopic constants of AuXe42+and the existence and stability of the AuXe42+(Sb2F11−1)2 salt. The validity of the theoretical calculation methods in the benchmark calculations of AuXe42+(Sb2F11−1)2 allows us to adopt a similar methodology to effectively predict the existence and stability of MNg42+(Sb2F11−1)2 (Ng=Ar,Ne,He,M=Au, Ag, Cu) salt compounds. Calculations based on the Born–Haber cycle using estimated lattice energies and some necessary ancillary thermochemical data show that MAr42+(Sb2F11−1)2 (M=Au, Ag, Cu) salt compounds can be synthesized. The upper-limit stable temperatures are estimated to be −224.43, −146.21, and −80.39 °C. The CuAr42+(Sb2F11−1)2salt compound is a promising candidate. Our calculations also show that the MNg42+(Sb2F11−1)2 (Ng=Ne,He,M=Au, Ag, Cu) salt compounds cannot be stabilized.

Peer review status:ACCEPTED

02 Jan 2020Submitted to International Journal of Quantum Chemistry
02 Jan 2020Submission Checks Completed
02 Jan 2020Assigned to Editor
20 Jan 2020Reviewer(s) Assigned
21 Jan 2020Review(s) Completed, Editorial Evaluation Pending
21 Jan 2020Editorial Decision: Revise Minor
29 Jan 20201st Revision Received
29 Jan 2020Assigned to Editor
29 Jan 2020Submission Checks Completed
03 Feb 2020Reviewer(s) Assigned
10 Mar 2020Review(s) Completed, Editorial Evaluation Pending
11 Mar 2020Editorial Decision: Revise Major
07 Apr 20202nd Revision Received
08 Apr 2020Submission Checks Completed
08 Apr 2020Assigned to Editor
15 Apr 2020Reviewer(s) Assigned
29 Apr 2020Review(s) Completed, Editorial Evaluation Pending
01 May 2020Editorial Decision: Accept