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Theoretical investigation of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar)

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Abstract

The geometries, atomic charge distributions, vibrational frequencies, and relative energies of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar) were investigated at the MP2 and CCSD(T) levels of theory. The Au–Ng bond length of X(H)AuNgX− is mainly dependent on the electronegative fragment bonded to the Au atom rather than on that bonded to the Ng atom. The presence of the right X− anion stabilizes the Au–Ng bond of X(H)AuNg. Based on the interatomic distances and atomic charge distributions, X(H)AuNgX− may be better described as X(H)AuNg···X− rather than as X(H)−···AuNgX. The MP2 calculations indicate that, for the Xe, Kr, and Ar molecular anion series, (i) X(H)AuNgX− is less stable than the global minimum X(H)AuX− + Ng by ca. 25–35, 33–48, and 37–57 kcal/mol, respectively, (ii) the reaction barriers are ca. 5–14, 3–9, and 2–5 kcal/mol, respectively, when the anion dissociates into X(H)AuX− + Ng through the bending transition state, and (iii) X(H)AuNgX− is more stable than the dissociation limit X(H)AuNg + X− by ca. 14–38, 11–30, and 9–25 kcal/mol, respectively.

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Acknowledgments

This study was supported by the Natural Science Research Foundation of the Education Department of Henan Province of China (Grant No. 2009A150032), by the Basic and Frontier Technical Research Project of Henan Province of China (Grant No. 102300410202), by the National Basic Research Program of China (Grant No. 2011CBA00701), and by the National Natural Science Foundation of China (Grant No. 21171084). Four anonymous reviewers are greatly acknowledged for helping us improving the original manuscript.

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  1. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41#, Zhengzhou, 450007, People’s Republic of China

    Guoqun Liu, Xue Bai, Fang He, Zhixin Wang & Wangxi Zhang

  2. College of Chemistry and Chemical Engineering, Henan University, Kaifeng, 475001, People’s Republic of China

    Yanli Zhang

  3. School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059, People’s Republic of China

    Xianxi Zhang

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Liu, G., Zhang, Y., Bai, X. et al. Theoretical investigation of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar). Struct Chem 23, 1693–1710 (2012). https://doi.org/10.1007/s11224-012-9978-1

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