bulk salt compounds?
Xiao-Yong Yang*
School of Chemistry and Pharmaceutical Engineering, QiLu University of Technology, Jinan 250353, China
ABSTRACT: The existence and stability of 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 containing noble gases other than Xe. The reliability of our calculations on the systems is assessed by benchmark calculations of the well-known 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 and the existence and stability of the salt. The validity of the theoretical calculation methods in the benchmark calculations of allows us to adopt a similar methodology to effectively predict the existence and stability of 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 salt compound is a promising candidate. Our calculations also show that the salt compounds cannot be stabilized.