Lunn, RDJ; Tocher, DA; Sidebottom, PJ; Montgomery, MG; Keates, AC; Carmalt, CJ; (2021) Applying the Crystalline Sponge Method to Agrochemicals: Obtaining X-ray Structures of the Fungicide Metalaxyl-M and Herbicide S-Metolachlor. Crystal Growth & Design 10.1021/acs.cgd.1c00196. (In press).

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Abstract

The crystalline sponge method is a technique that provides the ability to elucidate the absolute structure of noncrystalline or hard to crystallize compounds through single-crystal X-ray diffraction by removing the need to obtain crystals of the target compound. In this study the crystalline sponges {[(ZnX_{2})_{3}(2,4,6-tris(4-pyridyl)-1,3,5-trazine)_{2}].x(solvent)}n (X = I, Br) were used to obtain X-ray structures of the agrochemical active ingredients metalaxyl-M and S-metolachlor. The effect of the temperature used during guest uptake and the influence of changing the host framework ZnX_{2} nodes on guest encapsulation were investigated. Additionally, three compounds containing chemical fragments similar to those of metalaxyl-M and S-metolachlor (phenylacetaldehyde, N-ethyl-o-toluidine, and methyl phenylacetate) were also encapsulated. This allowed for the effect of guest size on the position that guests occupy within the host frameworks to be examined. The disorder experienced by the guest compounds was documented, and an analysis of the intermolecular host–guest interactions (CH···π and π ···π) used for guest ordering within the host frameworks was also undertaken in this study.

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