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Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction

Tremayne, Maryjane, Grice, Leanne, Pyatt, James C., Seaton, Colin C., Kariuki, Benson, Tsui, Helen H. Y., Price, Sarah L. and Cherryman, Julian C. 2004. Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction. Journal of the American Chemical Society 126 (22) , pp. 7071-7081. 10.1021/ja0498235

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Abstract

A simultaneous experimental and computational search for polymorphs of chlorothalonil (2,4,5,6-tetrachloro-1,3-benzenedicarbonitrile) has been conducted, leading to the first characterization of forms 2 and 3. The crystal structure prediction study, using a specifically developed anisotropic atom−atom potential for chlorothalonil, gave as the global minimum in the lattice energy a structure that was readily refined against powder diffraction data to the known form 1 (P21/a). The structure of form 2 was solved and refined from powder diffraction data, giving a disordered structure in the R3̄m (166) space group (Z = 3). It could also be refined against a P1̄ ordered model, starting from a low-energy hypothetical sheet structure found in the computational search. This shows that the disorder could be associated with the stacking of ordered sheets. The disordered structure for form 2 was later confirmed by single-crystal X-ray diffraction. The structure of form 3, determined from single-crystal diffraction, contains three independent molecules in the asymmetric unit in P21 (4) (Z = 6). Powder diffraction showed that this single-herringbone structure was similar to two low-energy structures found in the search. Further analysis confirmed that form 3 has a similar lattice energy and contains elements from both these predicted structures, which can be considered as good approximations to the form 3 structure.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
Last Modified: 04 Jun 2017 04:59
URI: http://orca-mwe.cf.ac.uk/id/eprint/47212

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