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Metastable Dianions and Dications.

David Quiñonero1, Ibon Alkorta2, Jose Elguero2

  • 1Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Spain.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|April 22, 2020
PubMed
Summary
This summary is machine-generated.

This study theoretically investigated metastable dianions and dications, finding stable structures that resist spontaneous dissociation into mono-ions. Chemical bonding analysis revealed insights into these unusual species.

Keywords:
LMOEDAQTAIMab initio calculationsdianiondication

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Area of Science:

  • Theoretical Chemistry
  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Metastable dianions and dications represent unusual chemical species with unique bonding characteristics.
  • Understanding their stability and electronic structure is crucial for advancing chemical theory.

Purpose of the Study:

  • To theoretically investigate the stability and bonding of various metastable dianions and dications.
  • To analyze the dissociation pathways and energy barriers for these multiply charged species.
  • To compare the chemical bonding in dianions/dications with their corresponding mono-ions.

Main Methods:

  • High-level theoretical calculations using the Coupled Cluster Singles Doubles with Perturbative Triples (CCSD(T))//MP2 method.
  • Analysis of molecular structures and stability.
  • Application of Quantum Theory of Atoms in Molecules (QTAIM), Natural Bond Orbital (NBO), and Local Mode Energy Decomposition Analysis (LMOEDA) for bonding analysis.

Main Results:

  • Stable minimum energy structures were identified for all studied dianions (MX3^2-, LX4^2-) and dications (M3X^2+, YH3^2+, ZH4^2+).
  • These species were found to be less stable than their dissociated mono-ionic counterparts.
  • A significant energy barrier was observed, preventing spontaneous dissociation into mono-ions.

Conclusions:

  • Metastable dianions and dications can form stable structures, albeit with limited stability compared to mono-ions.
  • The identified energy barriers are critical for the existence of these species.
  • Detailed bonding analysis provides insights into the nature of chemical bonds in these unusual multiply charged ions.