Adaptable structure types are well known in inorganic chemistry, with perovskites being a notable example. Determining the bounds of structural adaptability in inorganic systems is well understood, and often is based upon ionic radii. In contrast, systems which involve organic species add multiple layers of complexity to the problem because a wider range of interactions are observed. The structural adaptability of [V3O5(SeO3)3]n2n- layers in organically templated vanadium selenites was determined using a three step approach involving (i) 84 reaction study with 14 distinct organic amines and 6 different reaction conditions, (ii) decision tree construction using both dependent and independent variables, and (iii) the derivation of chemical hypotheses using the computer generated decision trees. This methodology can be applied to the study of other complex adaptable structures.

Using computer generated decision trees to understand structural adaptivity in [V3O5(SeO3)3]2n-n layered compounds

251st National Meeting (2016)

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