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RESEARCH ARTICLE
Contents Vol 61(9)

Mg2Cl5– and Mg3Cl7– Superhalogen Anions

Iwona Anusiewicz A
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A Department of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952 Gdańsk, Poland. Email: iwona.anusiewicz@utah.edu

Australian Journal of Chemistry 61(9) 712-717 https://doi.org/10.1071/CH08212
Submitted: 19 May 2008  Accepted: 17 July 2008   Published: 5 September 2008

Abstract

The vertical electron detachment energies of Mg2Cl5– and Mg3Cl7– superhalogen anions were calculated at the outer valence Green function level with 6–311+G(3df) basis sets. These species were found to form rather unusual geometrical structures, each of which corresponds to a stable anionic state exhibiting superhalogen nature. The global minimum structure of Mg2Cl5– was found to possess D3h symmetry, which can be described as a system in which two central magnesium atoms are linked via a symmetrical triangle formed by three chlorine atoms, whereas the lowest-energy structure for Mg3Cl7– was found to have C3v symmetry, which can be viewed as a fragment of chloromagnesite crystal lattice. Extremely large electron binding energies of these anions (exceeding 6.5 eV in all cases) were predicted and discussed.


Acknowledgements

The author thanks Professor Piotr Skurski for his valuable comments. The present work was supported by Polish State Committee for Scientific Research (KBN) grant no. DS/8371–4-0137–8. The computer time was provided by the Academic Computer Centre in Gdańsk (TASK).


References


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