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

Resultado de la investigación: Article

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)10057-10064
Número de páginas8
PublicaciónInorganic Chemistry
Volumen58
N.º15
DOI
EstadoPublished - 5 ago 2019

Huella dactilar

Potential energy surfaces
Dimers
monomers
Monomers
potential energy
dimers
Ions
viability
assembly
ions
Isomers
Mass spectrometry
energy
proportion
mass spectroscopy
isomers
costs
Atoms
synthesis
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Citar esto

Báez-Grez, Rodrigo ; Garza, Jorge ; Vásquez-Espinal, Alejandro ; Osorio, Edison ; Rabanal-León, Walter A. ; Yañez, Osvaldo ; Tiznado, William. / Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions : Lowest-Energy [Sn6Ge2Bi]3- and [(Sn6Ge2Bi)2]4- Structures. En: Inorganic Chemistry. 2019 ; Vol. 58, N.º 15. pp. 10057-10064.
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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.",
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Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions : Lowest-Energy [Sn6Ge2Bi]3- and [(Sn6Ge2Bi)2]4- Structures. / Báez-Grez, Rodrigo; Garza, Jorge; Vásquez-Espinal, Alejandro; Osorio, Edison; Rabanal-León, Walter A.; Yañez, Osvaldo; Tiznado, William.

En: Inorganic Chemistry, Vol. 58, N.º 15, 05.08.2019, p. 10057-10064.

Resultado de la investigación: Article

TY - JOUR

T1 - Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions

T2 - Lowest-Energy [Sn6Ge2Bi]3- and [(Sn6Ge2Bi)2]4- Structures

AU - Báez-Grez, Rodrigo

AU - Garza, Jorge

AU - Vásquez-Espinal, Alejandro

AU - Osorio, Edison

AU - Rabanal-León, Walter A.

AU - Yañez, Osvaldo

AU - Tiznado, William

PY - 2019/8/5

Y1 - 2019/8/5

N2 - 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.

AB - 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.

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