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The properties of the dihydrogen-bonded complexes of HXH···HC CH (X = Be, Mg, and Ca) were calculated by the MP2 and B3LYP methods. The optimized structures, energies and natural population analysis (NPA) were presented and analyzed in terms of their possible correlation with the ...
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In this work, a σ-hole interaction is predicted theoretically in XH3Si···HMY complexes, where X=H, F, CN; M=Be, Mg and Y=H, F, CH3. The properties of this interaction, termed "tetrel-hydride" interaction, are investigated in terms of geometric, interaction energies, and electro...
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