Abstract
AbstractThe geometries, proton affinities, and relative energies of protonated digermane (Ge2H7+), distannane (Sn2H7+), and diplumbane (Pb2H7+) have been investigated by density functional theory using the correlation‐consistent cc‐pVnZ‐PP basis sets (n = D, T, Q). The results of the caluclations are consistent with the very limited experimental and theoretical results that are available. The lowest‐lying structure of Ge2H7+ is predicted to have C2 symmetry with a bent 3‐center‐2‐electron Ge–H–Ge bridge, analogous to Si2H7+. For Sn2H7+ and Pb2H7+, the lowest‐lying structures are predicted to be different, with a D3d structure for Sn2H7+ and a C1 structure for Pb2H7+. The predicted proton affinities decrease in the order Pb2H6 (9.84 eV) > Sn2H6 (8.48 eV) > Ge2H6 (8.11 eV) > Si2H6 (7.72 eV) > C2H6 (6.18 eV).
Published Version
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