The exploration of complex multicomponent chemical reactions leading to new clusters, where discovery requires both molecular self-assembly and crystallization, is a major challenge. This is because the systematic approach required for an experimental search is limited when the number of parameters in a chemical space becomes too large, restricting both exploration and reproducibility. Herein, we present a synthetic strategy to systematically search a very large set of potential reactions, using an inexpensive, high-throughput platform that is modular in terms of both hardware and software and is capable of running multiple reactions with in-line analysis, for the automation of inorganic and materials chemistry. The platform has been used to explore several inorganic chemical spaces to discover new and reproduce known tungsten-based, mixed transition-metal polyoxometalate clusters, giving a digital code that allows the easy repeat synthesis of the clusters. Among the many species identified in this work, the most significant is the discovery of a novel, purely inorganic W₂₄Fe^III–superoxide cluster formed under ambient conditions. The modular wheel platform was employed to undertake two chemical space explorations, producing compounds 1–4: (C₂H₈N)₁₀Na₂[H₆Fe(O₂)W₂₄O₈₂] (1, {W₂₄Fe}), (C₂H₈N)₇₂Na₁₆[H₁₆Co₈W₂₀₀O₆₆₀(H₂O)₄₀] (2, {W₂₀₀Co₈}), (C₂H₈N)₇₂Na₁₆[H₁₆Ni₈W₂₀₀O₆₆₀(H₂O)₄₀] (3, {W₂₀₀Ni₈}), and (C₂H₈N)₁₄[H₂₆W₃₄V₄O₁₃₀] (4, {W₃₄V₄}), along with many other known species, such as simple Keggin clusters and 1D {W₁₁M²⁺} chains.

中文翻译：

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用于发现和合成多金属氧酸盐的模块化可编程无机簇发现机器人

对导致新簇的复杂多组分化学反应的探索是一项重大挑战，在新簇中，发现既需要分子自组装又需要结晶。这是因为当化学空间中的参数数量太大时，实验搜索所需的系统方法会受到限制，从而限制了探索性和可重复性。本文中，我们提出了一种综合策略，可使用廉价，高通量的平台系统搜索大量潜在反应，该平台在硬件和软件方面均模块化，并且能够通过在线分析运行多个反应，无机和材料化学的自动化。该平台已用于探索多个无机化学空间，以发现新的并复制已知的钨基，混合的过渡金属多金属氧酸盐簇，给出了数字代码，可以轻松地重复合成簇。在这项工作中发现的许多物种中，最重要的是发现了一种新型的纯无机W在环境条件下形成₂₄ Fe ^III-超氧化物簇。模块化轮平台被用来承接两个化学空间探测，产生化合物1 - 4：（C ₂ H ^ ₈ N）₁₀的Na ₂ [H ₆的Fe（O ₂）w ₂₄ ø ₈₂ ]（1，【W ₂₄的Fe} ），（C ₂ H ₈ N）₇₂ Na ₁₆ [H ₁₆ Co ₈ W ₂₀₀ O ₆₆₀（H ₂ O）₄₀]（2，{W ₂₀₀ Co ₈ }），（C ₂ H ₈ N）₇₂ Na ₁₆ [H ₁₆ Ni ₈ W ₂₀₀ O ₆₆₀（H ₂ O）₄₀ ]（3，{W ₂₀₀ Ni ₈ }）和（C ₂ H ₈ N）₁₄ [H ₂₆ W ₃₄ V ₄ O ₁₃₀ ]（4，{W ₃₄ V ₄}），以及许多其他已知物种，例如简单的Keggin簇和1D {W ₁₁ M ²⁺ }链。