Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3- and [(Sn6Ge2Bi)2]4- Structures

Rodrigo Báez-Grez, Jorge Garza, Alejandro Vásquez-Espinal, Edison Osorio, Walter A. Rabanal-León, Osvaldo Yañez, William Tiznado

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Abstract

The synthesis and structural characterization of the dimer [(Sn6Ge2Bi)2]4- raise the possibility of obtaining a broad variety of analogous compounds with different Sn/Ge/Bi proportions. Several combinations of nine atoms have been detected by electrospray mass spectrometry as potential assembly units. However, [(Sn6Ge2Bi)2]4- remains as the unique experimentally characterized species in this series. This fact has motivated us to explore its potential energy surface, as well as its monomers' [Sn6Ge2Bi]3-/2-, in an effort to gain insight into the factors that might be privileging the experimental viability of this species. Our results show that the lowest-energy [Sn6Ge2Bi]3- structure remains in its oxidized product [Sn6Ge2Bi]2-, which corresponds to that identified in the dimer [(Sn6Ge2Bi)2]4-. Additionally, local minima, very close in energy to the lowest-energy monomer, are chiral mixtures that dimerize into diverse structures with a probable energetic cost, making them noncompetitive isomers. Finally, the global minimum of the dimer [(Sn6Ge2Bi)2]4- presents the most stable monomers as assembly units. These results show the importance of considering the simultaneity of all of these conditions for the viability of these types of compounds.

Original languageEnglish
Pages (from-to)10057-10064
Number of pages8
JournalInorganic Chemistry
Volume58
Issue number15
DOIs
StatePublished - 5 Aug 2019

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