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Theoretical prediction of noble gas containing anions FNgO- (Ng = He, Ar, and Kr).

Li TH, Mou CH, Chen HR, Hu WP

Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi, Taiwan 621.

The structures and energies of the noble gas containing anions FNgO- (Ng = He, Ar, and Kr) have been calculated by high-level ab initio calculations. The FNgO- anions were found to be deep-energy minima at the singlet electronic state, and their energies are significantly lower than those at the triplet state. High dissociation energy barriers to Ng + OF- were also predicted. The unexpected stability of the FNgO- was due to the dramatic ion-induced O=Ng bond formation. The calculated results suggested possible experimental identification of the anionic species and even some related "ionic compounds" under cryogenic conditions.

Published 22 June 2005 in J Am Chem Soc, 127(25): 9241-5.
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