Understanding structural adaptability: a reactant informatics approach to experiment design

The structural and electronic adaptability ranges of a [VO(SeO 3 )(HSeO 3 )] 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 h...

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Bibliographic Details
Published inMolecular systems design & engineering Vol. 3; no. 3; pp. 473 - 484
Main Authors Xu, Rosalind J., Olshansky, Jacob H., Adler, Philip D. F., Huang, Yongjia, Smith, Matthew D., Zeller, Matthias, Schrier, Joshua, Norquist, Alexander J.
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 01.06.2018
Subjects
Adaptability
Design of experiments
Design parameters
Feature extraction
Fractional factorial design
Molecular chains
Organic chemistry
Selenites
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Summary:The structural and electronic adaptability ranges of a [VO(SeO 3 )(HSeO 3 )] 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.
ISSN:2058-9689
2058-9689
DOI:10.1039/C7ME00127D