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• W2788976787 abstract "Polynuclear superhalogen anions containing titanium and germanium as the central atoms and fluorine atoms as the ligands were investigated on the basis of ab initio calculations employing the CCSD(T), MP2 and OVGF methods and the 6-311++G(d,p) basis set. The structures of most stable isomers of TinF4n+1− and GenF4n+1− (n = 1–3) anions, their thermodynamic stability and the vertical electron detachment energies are provided and discussed. The possible existence and stability of the corresponding HTinF4n+1 and HGenF4n+1 neutral molecules, obtained by the protonation of the TinF4n+1− and GenF4n+1− anions, are also considered. The most important findings include the prediction of large electronic stability of the TinF4n+1− and GenF4n+1− anions (exceeding 9.7 eV in all cases and approaching 12 eV for n = 3) and significant acidity of the HTinF4n+1 and HGenF4n+1 compounds (manifested by their Gibbs free deprotonation energies in the 258.7–302.6 kcal/mol range)." @default.
• W2788976787 created "2018-03-06" @default.
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• W2788976787 date "2018-04-01" @default.
• W2788976787 modified "2023-09-24" @default.
• W2788976787 title "Stability of the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow></mml:msub><mml:msubsup><mml:mrow><mml:mtext>F</mml:mtext></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:mi>−</mml:mi></mml:mrow></mml:msubsup></mml:mrow></mml:math> and <mml:math xmlns:mml=http://www.w3.org/1998…" @default.
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• W2788976787 doi "https://doi.org/10.1016/j.poly.2017.12.041" @default.
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