Abstract
It is generally accepted that the structural characteristics of a molecule determine its physical and electrochemical properties. In this study, the conformations and some electrochemical properties of various boronates were investigated through computational study using density functional theory (DFT) with the Becke’s three-parameter hybrid method utilizing the Lee–Young–Parr correlation functional (B3LYP). After initial energy optimization using Møller–Plesset perturbation theory (MP2), the conformational preferences and energetics were investigated using DFT calculations and the 6-31G(d,p) basis set in vacuo. The calculations and first results show that the ethyleneoxyboronates can be expected to perform well as redox shuttles, and boron-based redox shuttles can contribute to overcharge protection and safer batteries. HOMO–LUMO energy differences also indicate higher reactivities of the boronates, contributing to better solid electrolyte interphase formation.
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Based on 10th International Conference on Novel Materials and their Synthesis (NMS) – China.
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Bebeda, A.W., van Ree, T. Conformational Preferences and Electrochemical Performance of Ethyleneoxy Phenylboronate Electrolyte Additives. Arab J Sci Eng 40, 2841–2851 (2015). https://doi.org/10.1007/s13369-015-1669-y
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DOI: https://doi.org/10.1007/s13369-015-1669-y