This study is examining the noncovalent interactions of the silicon pentafluoride anion and the silicon hexafluoride dianion with one or more explicit water molecules (SiF5-(H2O)n and SiF62-(H2O)n, where n ≥ 1). Full geometry optimizations and harmonic vibrational frequency computations on each stationary point are in progress using a variety of density functional theory (DFT) methods as well as the MP2 and CCSD(T) ab initio methods utilizing a correlation consistent triple-ζ basis set augmented with diffuse functions on all non-hydrogen atoms. We are identifying stationary points by systematically distributing at least one water molecule around the faces and edges of the SiF5- trigonal bipyramid and SiF62- octahedron. In addition to an energetic analysis on the stationary points, we are also in the process of reporting harmonic vibrational frequency shifts and IR intensities that result from the hydrogen bonding interactions.

Explicit hydration of SiF5- and SiF62-

ACS Fall 2021

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