Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2 (CN)5 ](-1) Anions

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Jin-Feng LiBing Yin

Abstract

An ab initio study of the superhalogen properties of eighteen binuclear double-bridged [Mg2 (CN)5 ](-1) clusters is reported herein by using various theoretical methods. High-level CCSD(T) results indicate that all the clusters possess strong superhalogen properties owing to their high vertical electron detachment energies (VDEs), which exceed 6.8 eV (highest: 8.15 eV). The outer valence Green's function method provides inaccurate relative VDE values; hence, this method is not suitable for this kind of polynuclear superhalogens. Both the HF and MP2 results are generally consistent with the CCSD(T) level regarding the relative VDE values and-especially interesting-the average values of the HF and MP2 VDEs are extremely close to the CCSD(T) results. The distributions of the extra electrons of the anions are mainly aggregated into the terminal CN units. These distributions are apparently different from those of previously reported triple-bridged isomers and may be the reason for the decreased VDE values of the clusters. In addition, comparisons of the VDEs of binuclear and mononuclear superhalogens as well as studies of the thermodynamic stabilities with respect to the detachment of various CN(-1) ligands are also performed. These...Continue Reading

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Citations

Jun 16, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Manuel Díaz-Tinoco, Joseph Vincent Ortiz
Aug 3, 2017·Physical Chemistry Chemical Physics : PCCP·A J Stasyuk, M Solà
Jan 23, 2019·Physical Chemistry Chemical Physics : PCCP·Fu-Qiang ZhouBing Yin
Apr 17, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·G Naaresh ReddySantanab Giri
Jul 17, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Celina Sikorska
Sep 5, 2019·Physical Chemistry Chemical Physics : PCCP·Xiao-Ting ChangDi Wu
Oct 6, 2018·The Journal of Physical Chemistry. a·Marcin CzaplaPiotr Skurski
Jul 17, 2019·The Journal of Physical Chemistry. a·Shen BianXianglei Kong
Dec 14, 2018·The Journal of Physical Chemistry. a·Yingying ShiXianglei Kong

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