Understanding structural adaptability: a reactant informatics approach to experiment design
Understanding structural adaptability: a reactant informatics approach to experiment design
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DOI：
10.1039/c7me00127d
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发表时间：
2018-06
期刊：
影响因子：
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通讯作者：
R. J. Xu;Jacob H. Olshansky;Philip Adler;Yongjia Huang;Matthew D. Smith;M. Zeller;Joshua Schrier;A. Norquist
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文献类型：
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作者：
R. J. Xu;Jacob H. Olshansky;Philip Adler;Yongjia Huang;Matthew D. Smith;M. Zeller;Joshua Schrier;A. Norquist
在有机模板化钒亚硒酸盐中发现的[VO(SeO3)(HSeO3)]框架的结构和电子适应性范围是使用三步方法确定的，以化学信息学描述符为基础，包括(i)从历史反应数据中提取最重要的反应参数，(ii)对这些参数进行部分因子设计以更好地探索化学空间，以及(iii)有机分子特性的决策树构建以确定控制框架形成的因素。这一过程能够阐明结构和电子适应性范围，并提供从产生这些各自范围的结构特征中提取化学理解的背景。这项工作导致了五种新化合物的合成和结构测定。
The structural and electronic adaptability ranges of a [VO(SeO3)(HSeO3)] framework found in organically templated vanadium selenites were determined using a three step approach, informed by cheminformatics descriptors, involving (i) the extraction of the most important reaction parameters from historical reaction data, (ii) a fractional factorial design on those parameters to better explore chemical space and (iii) decision tree construction on organic molecular properties to determine the factors governing framework formation. This process enabled the elucidation of both the structural and electronic adaptability ranges and provided the context to extract chemical understanding from the structural features that give rise to these respective ranges. This work resulted in the synthesis and structural determination of five new compounds.