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• W2034295231 endingPage "1973" @default.
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• W2034295231 abstract "The possible existence of the CF5–, CCl5–, SiF5–, SiCl5–, GeF5–, and GeCl5– anions has been investigated using ab initio methods. The species containing Si and Ge as central atoms were found to adopt the D3h-symmetry trigonal bipyramidal equilibrium structures whose thermodynamic stabilities were confirmed by examining the most probable fragmentation channels. The ab initio re-examination of the electronic stabilities of the SiF5–, SiCl5–, GeF5–, and GeCl5– anions [using the OVGF(full) method with the 6-311+G(3df) basis set] led to the very large vertical electron detachment (VDE) energies of 9.316 eV (SiF5–) and 9.742 eV (GeF5–), whereas smaller VDEs of 6.196 and 6.452 eV were predicted for the SiCl5– and GeCl5– species, respectively. By contrast, the high-symmetry and structurally compact anionic CF5– and CCl5– systems cannot exist due to the strongly repulsive potential predicted for the X– (F– or Cl–) approaching the CX4 (CF4 or CCl4). The formation of weakly bound CX4···X– (CF4···F– and CCl4···Cl–) anionic complexes (consisting of pseudotetrahedral neutral CX4 with the weakly tethered X–) might be expected at low temperatures (approaching 0 K), whereas neither CX5– (CF5–, CCl5–) systems nor CX4···X– (CF4···F– and CCl4···Cl–) complexes can exist in the elevated temperatures (above 0K) due to their susceptibility to the fragmentation (leading to the X– loss)." @default.
• W2034295231 created "2016-06-24" @default.
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• W2034295231 creator A5014718250 @default.
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• W2034295231 date "2012-02-21" @default.
• W2034295231 modified "2023-10-13" @default.
• W2034295231 title "Why Are SiX₅^– and GeX₅^– (X = F, Cl) Stable but Not CF₅^– and CCl₅^–?" @default.
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• W2034295231 doi "https://doi.org/10.1021/jp300251t" @default.
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