In order to investigate the possibility of the electric field control of proton transfer in the interface hydrogen-bond on self-assembled monolayer, we computationally evaluated the dependence of the potential energy curve along the proton transfer coordinate on the external electric field. It was demonstrated that the stable position of the proton can be switched from the hydrogen-bonding donor to acceptor according to the electric field, via the formation of the low-barrier hydrogen bond. By comparing with several hydrogen-bonding moieties from biomolecules, we confirmed that the switching threshold field is correlated with the pKa difference of the donor and acceptor.

中文翻译：

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质子给体和接受自组装单层之间沿氢键界面的电场引起的质子转移的计算检验

为了研究电场控制自组装单分子层上氢键界面质子转移的可能性，我们通过计算评估了沿着质子转移坐标的势能曲线对外部电场的依赖性。结果表明，通过形成低势垒氢键，可以根据电场将质子的稳定位置从氢键供体转换为受体。通过与生物分子中的几个氢键部分进行比较，我们确认转换阈值场与供体和受体的pKa差异相关。