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Understanding structural adaptability: a reactant informatics approach to experiment design†
Molecular Systems Design & Engineering ( IF 3.6 ) Pub Date : 2018-02-01 00:00:00 , DOI: 10.1039/c7me00127d
Rosalind J. Xu 1, 2, 3, 4 , Jacob H. Olshansky 1, 2, 3, 4 , Philip D. F. Adler 1, 2, 3, 4 , Yongjia Huang 1, 2, 3, 4 , Matthew D. Smith 1, 2, 3, 4 , Matthias Zeller 1, 4, 5, 6 , Joshua Schrier 1, 2, 3, 4 , Alexander J. Norquist 1, 2, 3, 4
Affiliation  

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.

中文翻译:

了解结构适应性:用于实验设计的反应物信息学方法

结构和电子的适应性范围的[VO(SEO 3)(HSeO 3)]在化学模板描述符的指导下,采用三步法确定了有机模板化钒亚硒酸盐中发现的骨架,包括(i)从历史反应数据中提取最重要的反应参数,(ii)对这些参数进行分数阶乘设计,从而更好地探索化学空间,以及(iii)建立有机分子特性的决策树,以确定决定构架形成的因素。该过程能够阐明结构和电子适应性范围,并为从引起这些各自范围的结构特征中提取化学理解提供了背景。这项工作导致了五种新化合物的合成和结构测定。
更新日期:2018-02-01
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