On the Significance of Lone Pair/Lone Pair and Lone Pair/Bond Pair Repulsions in the Cation Affinity and Lewis Acid/Lewis Base Interactions.

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 t

SUBMITTER: Valadbeigi Y 

PROVIDER: S-EPMC6645108 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature