We present a computational characterisation of Aminotris(methylenephosphonic acid) (ATMP) and its potential use as an anionic partner for conductive ionic liquids (ILs). We argue that for an IL to be a good candidate for a conducting medium, two conditions must be fulfilled: (i) the charge must be transported by light carriers; and (ii) the system must maintain a high degree of ionisation. The result trends presented herein show that there are molecular ion combinations that do comply with these two criteria, regardless of the specific system used. ATMP is a symmetric molecule with a total of six protons. In the bulk phase, breaking the symmetry of the fully protonated state and creating singly and doubly charged anions induces proton transfer mechanisms. To demonstrate this, we used molecular dynamics (MD) simulations employing a variable topology approach based on the reasonably reliable semiempirical density functional tight binding (DFTB) evaluation of the atomic forces. We show that, by choosing common and economical starting compounds, we can devise a viable prototype for a highly conductive medium where charge transfer is achieved by proton motion.

中文翻译：

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氨基三（亚甲基膦酸）（ATMP）阴离子结构的理论见解：导电离子介质的可能伙伴

我们提出了氨基三（亚甲基膦酸）（ATMP）的计算表征及其作为导电离子液体（ILs）的阴离子伴侣的潜在用途。我们认为，要使 IL 成为导电介质的良好候选者，必须满足两个条件：(i) 电荷必须由轻载流子传输；(ii) 系统必须保持高度电离。此处呈现的结果趋势表明，无论使用何种特定系统，都存在符合这两个标准的分子离子组合。ATMP 是一种对称分子，共有六个质子。在体相中，打破完全质子化状态的对称性并产生单电荷和双电荷阴离子会诱导质子转移机制。为了证明这一点，我们使用基于原子力的合理可靠的半经验密度泛函紧束缚 (DFTB) 评估的可变拓扑方法的分子动力学 (MD) 模拟。我们表明，通过选择常见且经济的起始化合物，我们可以为高导电介质设计可行的原型，其中通过质子运动实现电荷转移。