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Abstract：
In this paper, fluorinated compounds based on sulfolane, cyclopentanone, and gamma-butyrolactone are studied computationally, focusing on their applicability in electrochemical devices and acid-base-related studies. Candidates for solvents with (1) high polarity, (2) good electrochemical stability, and (3) low basicity were searched for. Some of the compounds are studied here for the first time. Electrochemical stabilities, dielectric constants, boiling points, basicities, and lipophilicities were estimated using DFT and COSMO-RS methods with empirical corrections. The effect of fluorination on these properties as well as the bond parameters was studied. The possible synthesis routes of the proposed compounds are outlined. Some molecules display a combination of estimated properties favorable for a solvent, although none of the studied compounds are expected to surpass acetonitrile and propylene carbonate by the width of the electrochemical stability window.
摘要：
在本文中,基于环丁砜的氟化化合物，环戊酮,并对γ-丁内酯进行了计算研究，专注于它们在电化学器件和酸碱相关研究中的适用性。具有（1）高极性溶剂的候选物，(2)良好的电化学稳定性,(3)寻找低碱度。其中一些化合物是首次研究。电化学稳定性，介电常数,沸点,基础，和亲油性使用DFT和COSMO-RS方法进行了经验校正。研究了氟化对这些性能以及键参数的影响。概述了所提出的化合物的可能合成路线。一些分子显示出对溶剂有利的估计性质的组合，尽管所研究的化合物中没有一个有望超过乙腈和碳酸亚丙酯的电化学稳定性窗口的宽度。
