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Understanding structural adaptability: a reactant informatics approach to experiment design

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Abstract

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.

Graphical abstract: Understanding structural adaptability: a reactant informatics approach to experiment design

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Publication details

The article was received on 29 Nov 2017, accepted on 01 Feb 2018 and first published on 01 Feb 2018


Article type: Paper
DOI: 10.1039/C7ME00127D
Citation: Mol. Syst. Des. Eng., 2018, Advance Article
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    Understanding structural adaptability: a reactant informatics approach to experiment design

    R. J. Xu, J. H. Olshansky, P. D. F. Adler, Y. Huang, M. D. Smith, M. Zeller, J. Schrier and A. J. Norquist, Mol. Syst. Des. Eng., 2018, Advance Article , DOI: 10.1039/C7ME00127D

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