Probing structural adaptability in templated vanadium selenites

A cheminformatics approach to understanding structural adaptability of organic inorganic hybrid materials is presented in which [V3O5(SeO3)3]n2n− layers in templated vanadium selenites are the focus. The use of descriptor space exploration, decision tree generation and chemical hypothesis creation enables fundamental understanding of the structural stability under investigation. [Display omitted] The structural adaptability of [V3O5(SeO3)3]n2n− layers in organically templated vanadium selenites was determined using a three step approach involving (i) an 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. Formation of [V3O5(SeO3)3]n2n− layers requires that three criteria be met. First, compound stabilization through hydrogen-bonding with specific nucleophilic oxide ions is needed, requiring the presence of a primary ammonium site on the respective organic amine. Second, layer formation is facilitated through the use of compact ammonium cations that are able to achieve charge density matching with the anionic layers. Third, competition between organic ammonium cations and NH4+, which affects product formation, can be controlled through reagent choice and initial reactant concentrations. This approach to elucidate structural adaptability is generalizable and can be applied to a range of chemical systems.