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- W2890732357 abstract "Interaction of H2O, H2S, H2Se, NH3, PH3, and AsH3 with cations H+, CH3+, Cu+, Al+, Li+, Na+, and K+ was studied from the energetic and structural viewpoint using B3LYP/6-311++G(d,p) method. The charge transfer from the Lewis bases to the cations reduces lone pair/lone pair (LP/LP) repulsion in H2O, H2S, and H2Se and LP/bond pair (LP/BP) repulsion in NH3, PH3, and AsH3. In parallel, changes in the H–M–H angles (M = O, S, Se, N, P, and As) are observed. The change in the H–M–H angle during the interactions was proportional to the amount of charge transferred from the bases to the cations and electron density (ρ) at the molecule/cation bond critical point. Also, the opposite trend for proton affinities of these two families, that is, NH3 > PH3 > AsH3 and H2O < H2S < H2Se, was interpreted on the basis of LP/BP repulsion in their neutral and protonated forms. Interaction of the Lewis bases with neutral Lewis acids including BeH2, BeF2, and BH3 was studied energetically and structurally. The calculated energies for interactions of H2O and NH3 with BeH2, BeF2, and BH3 are larger than the corresponding values for H2S, H2Se, PH3, and AsH3. This difference was interpreted on the basis of the lower stability of H2O and NH3 because of large LP/LP and LP/BP repulsion in H2O and LP/BP repulsion in NH3." @default.
- W2890732357 created "2018-09-27" @default.
- W2890732357 creator A5025532851 @default.
- W2890732357 creator A5051259067 @default.
- W2890732357 date "2018-09-18" @default.
- W2890732357 modified "2023-09-30" @default.
- W2890732357 title "On the Significance of Lone Pair/Lone Pair and Lone Pair/Bond Pair Repulsions in the Cation Affinity and Lewis Acid/Lewis Base Interactions" @default.
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- W2890732357 doi "https://doi.org/10.1021/acsomega.8b01644" @default.
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