3 years ago

Effects of substitutions in the equatorial position on the stabilities of pentacoordinated silicon anions of ClSiabcOCl− (a, b, c = H, F, Cl) from theoretical investigation

Liu Li, Liang Junxi, Wang Yingxue

Abstract

Stability of a series of pentacoordinated silicon anions ClSiabcOCl (a, b, c = H, F, Cl) is explored to understand the effects of the substitutions in their equatorial position using DFT and ab initio methods. The basis set used in this work is Dunning's double‐zeta correlation consistent with an extra diffuse function, denoted aug‐cc‐pVDZ. The minima confirmed by vibrational analysis are most often characterized by the five‐coordinated configuration in which the equatorial positions are composed of all combinations of the ligand atoms, hydrogen, chlorine, and fluorine. Our model calculations suggest that stabilization of the pentacoordinated species ClSiabcOCl is not only well correlated with the collective electronegativity of equatorial atoms abc but also sufficiently govened by the symmetry of molecular structure, in which the more electronegative the substitution, the more symmetric the geometry and the higher the stabilization. We also report the theoretical prediction of hyperconjugative stereoelectronic effect that contributes to the staggered conformation of the studied isomers, which should result in less stability.

Publisher URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.201700421

DOI: 10.1002/jccs.201700421

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