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Issue 2, 2015
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Metastable behavior of noble gas inserted tin and lead fluorides

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Abstract

Ab initio computations are carried out to explore the structure and stability of FNgEF3 and FNgEF (E = Sn, Pb; Ng = Kr–Rn) compounds. They are the first reported systems to possess Ng–Sn and Ng–Pb bonds. Except for FKrEF3, the dissociations of FNgSnF3 and FNgEF, producing Ng and SnF4 or EF2, are only exergonic in nature at room temperature, whereas FNgPbF3 has a thermochemical instability with respect to two two-body dissociation channels. However, they are kinetically stable, having positive activation barriers (ranging from 2.2 to 49.9 kcal mol−1) with respect to those dissociations. The kinetic stability gradually improves in moving from the Kr to Rn analogues. The remaining possible dissociation channels for these compounds are found to be endergonic in nature. The nature of the bonding is analyzed by natural bond order, electron density, and energy decomposition analyses. Particularly, the natural population analysis reveals that they are best represented as F(NgEF3)+ and F(NgEF)+. All the Xe/Rn–E bonds in FNgEF3 and FNgEF are covalent in nature.

Graphical abstract: Metastable behavior of noble gas inserted tin and lead fluorides

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Submitted
27 Aug 2014
Accepted
11 Nov 2014
First published
11 Nov 2014

Phys. Chem. Chem. Phys., 2015,17, 972-982
Article type
Paper
Author version available

Metastable behavior of noble gas inserted tin and lead fluorides

S. Pan, A. Gupta, S. Mandal, D. Moreno, G. Merino and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2015, 17, 972
DOI: 10.1039/C4CP03856H

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