An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge
An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge
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DOI：
10.1002/anie.202000329
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发表时间：
2020-05-18
影响因子：
16.6
通讯作者：
Cronin, Leroy
中科院分区：
文献类型：
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作者：
Porwol, Luzian;Kowalski, Daniel J.;Cronin, Leroy
我们提出了一种化学发现机器人，通过探索超过100亿种组合的巨大反应空间，高效可靠地发现超分子结构。该系统的设计目的是通过自主选择试剂类型、数量和反应条件来搜索发现的反应区域，以获得具有反应活性的组合。该方法由两个部分组成，其中试剂混合在一起，从一种类型的醛、一种胺和一种叠氮化物（来自两种胺、两种醛和四种叠氮化物的可能家族）中选择，具有不同的体积、比率、反应时间和温度，其中试剂通过铜盘管反应器。接下来，再次从大量可能的量中添加钴或铁。通过评价搜索开始前后pH、UV-Vis和质谱的差异来确定反应性。该算法的重点是探索感兴趣的区域，如传感器的输出所定义的，这导致了一系列1-苄基-（1，2，3-三唑-4-基）-N-烷基-[Fe（L-1）（2）]（ClO_4）（2）（1）; [Fe（L-2）（2）]（ClO_4）（2）（2）; [Co-2（L-3）（2）]（ClO_4）（4）（3）;[Fe-2（L-3）（2）]（ClO 4）（4）（4），通过单晶X-射线衍射确定了它们的结构，并通过高分辨质谱在溶液中发现了一系列新的超分子簇。
We present a chemical discovery robot for the efficient and reliable discovery of supramolecular architectures through the exploration of a huge reaction space exceeding ten billion combinations. The system was designed to search for areas of reactivity found through autonomous selection of the reagent types, amounts, and reaction conditions aiming for combinations that are reactive. The process consists of two parts where reagents are mixed together, choosing from one type of aldehyde, one amine and one azide (from a possible family of two amines, two aldehydes and four azides) with different volumes, ratios, reaction times, and temperatures, whereby the reagents are passed through a copper coil reactor. Next, either cobalt or iron is added, again from a large number of possible quantities. The reactivity was determined by evaluating differences in pH, UV-Vis, and mass spectra before and after the search was started. The algorithm was focused on the exploration of interesting regions, as defined by the outputs from the sensors, and this led to the discovery of a range of 1-benzyl-(1,2,3-triazol-4-yl)-N-alkyl-(2-pyridinemethanimine) ligands and new complexes: [Fe(L-1)(2)](ClO4)(2) (1); [Fe(L-2)(2)](ClO4)(2) (2); [Co-2(L-3)(2)](ClO4)(4) (3); [Fe-2(L-3)(2)](ClO4)(4) (4), which were crystallised and their structure confirmed by single-crystal X-ray diffraction determination, as well as a range of new supramolecular clusters discovered in solution using high-resolution mass spectrometry.