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Marc Raupach, Stefanie Dehnen and Ralf Tonner Quantitative investigation of bonding characteristics in ternary Zintl anions: Charge and energy analysis of [Sn2E152(ZnPh)]− (E15 = Sb, Bi) and [Sn2Sb5(ZnPh)2]3− Journal of Computational Chemistry 35

Article first published online: 24 FEB 2014 | DOI: 10.1002/jcc.23560

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Density functional theory based analysis of the chemical bonding in ternary Sn/(Sb,Bi)/Zn Zintl anions outlines the importance of π-bonding contributions, polarized σ-bonding, and significant electrostatic effects. This leads to a quantitative description of the metal–ligand interaction in this interesting compound class and has implications on the ligand design for the stabilization of Zintl cages.

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