Strong Binding of Noble Gases to [B12X11]-: A Theoretical Study

Woehner K, Wulf T, Vankova N, Heine T (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Journal of Physical Chemistry A American Chemical Society

Book Volume: 125

Pages Range: 4760-4765

Journal Issue: 22

DOI: 10.1021/acs.jpca.1c01909

Abstract

We systematically explore the stability and properties of [B12X11NG]- adducts resulting from the binding of noble gas atoms to anionic [B12X11]- clusters in the gas phase of mass spectrometers. [B12X11]- can be obtained by stripping one X- off the icosahedral closo-dodecaborate dianion [B12X12]2-. We study the binding of the noble gas atoms He, Ne, Ar, Kr, and Xe to [B12X11]- with substituents X = F, Cl, Br, I, and CN. While He cannot be captured by these clusters and Ne only binds at low temperatures, the complexes with the heavier noble gas atoms Ar, Kr, and Xe show appreciable complexation energies and exceed 1 eV at room temperature in the case of [B12(CN)11Xe]-. The predicted B-NG equilibrium distance in the complexes with Ar, Kr, and Xe is only 0.10-0.25 Å longer than the sum of the covalent radii of the two corresponding atoms, and a significant charge transfer from the noble gas atom to the icosahedral B12 cage is observed.

Involved external institutions

Helmholtz-Zentrum Dresden-Rossendorf (HZDR) DE Germany (DE) Technische Universität Dresden DE Germany (DE)

How to cite

APA:

Woehner, K., Wulf, T., Vankova, N., & Heine, T. (2021). Strong Binding of Noble Gases to [B12X11]-: A Theoretical Study. Journal of Physical Chemistry A, 125(22), 4760-4765. https://doi.org/10.1021/acs.jpca.1c01909

MLA:

Woehner, Kevin, et al. "Strong Binding of Noble Gases to [B12X11]-: A Theoretical Study." Journal of Physical Chemistry A 125.22 (2021): 4760-4765.

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