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Issue 42, 2007

Prediction and characterization of a new kind of alkali–superhalogen species with considerable stability: MBeX3 (M = Li, Na; X = F, Cl, Br)

Author affiliations

Abstract

The geometries of the MBeX3 (M = Li, Na; X = F, Cl, Br) series with all real frequencies are reported using the B3LYP and MP2 methods with the 6-311+G(d) basis set. The natural bond orbital (NBO) and atom in molecule (AIM) analyses indicate the ionic character of the M–X bonds connecting the alkali atom M and the superhalogen BeX3. The introduction of a counterion M+ only slightly affects the geometry of BeX3, but produces a more stable species. The bond energies (Eb) and vertical ionization potentials (VIP) of the MBeX3 species are obtained at the CCSD(T)/6-311+G(3df) level. These alkali–superhalogen species exhibit large Eb (130.4–222.3 kcal mol−1) and VIP values (9.46–14.05 eV) to show considerable stabilities. In addition, both Ebs and VIPs of MBeX3 are found to be closely related to the electronegativity of the X ligands and partial atomic charges.

Graphical abstract: Prediction and characterization of a new kind of alkali–superhalogen species with considerable stability: MBeX3 (M = Li, Na; X = F, Cl, Br)

Supplementary files

Article information


Submitted
10 Jul 2007
Accepted
30 Aug 2007
First published
13 Sep 2007

Phys. Chem. Chem. Phys., 2007,9, 5721-5726
Article type
Paper

Prediction and characterization of a new kind of alkali–superhalogen species with considerable stability: MBeX3 (M = Li, Na; X = F, Cl, Br)

S. Cui, Y. Li, F. Wang, D. Wu and Z. Li, Phys. Chem. Chem. Phys., 2007, 9, 5721 DOI: 10.1039/B710536C

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