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Article

Theoretical Prediction of Noble Gas Containing Anions FNgO^- (Ng = He, Ar, and Kr)

Supporting Info

Tsung-Hui Li, Chun-Hao Mou, Hui-Ru Chen, and Wei-Ping Hu*

Contribution from the Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi, Taiwan 621

J. Am. Chem. Soc., 2005, 127 (25), pp 9241–9245

DOI: 10.1021/ja051276f

Publication Date (Web): June 4, 2005

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

, chewph@ccu.edu.tw

Abstract

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 ONg bond formation. The calculated results suggested possible experimental identification of the anionic species and even some related “ionic compounds” under cryogenic conditions.