Crystalline forms of selected agrochemical actives : design and synthesis of cocrystals

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dc.contributor.author Nauha, Elisa
dc.date.accessioned 2012-02-13T12:37:25Z
dc.date.available 2012-02-13T12:37:25Z
dc.date.issued 2012
dc.identifier.isbn 978-951-39-4493-3
dc.identifier.uri http://hdl.handle.net/123456789/37362
dc.identifier.uri http://urn.fi/URN:ISBN:978-951-39-4493-3 en
dc.description.abstract The research described in this disseration covers the crystal form screening of two analogous agrochemical actives, thiophanate-methyl and thiophanate-ethyl, as well as the discovery of seven 4-hydroxybenzoic acid cocrystals of selected agrochemical actives. Polymorphs are crystal forms of a compound that have the same composition, but a different arrangement of molecules. Cocrystals are molecular crystals composed of two or more compounds, and refer mainly to crystals which contain compounds that are solids at standard conditions. Solvates are forms that have molecules of solvent in the crystal lattice and these include hydrates, in which the solvent is water. The crystal forms of organic compounds are investigated especially in the pharmaceutical and other specialty chemical industries for better processing and activity of the compounds as well as for intellectual property reasons. Thiophanate-methyl was found to crystallize as two polymorphs and fourteen solvates, while thiophanate-ethyl was found to crystallize as four polymorphs and seven solvates. Identification of the forms was achieved mostly with powder X-ray diffraction, but methods such as IR spectroscopy, solid state NMR spectroscopy and thermogravimetric analysis were also used. The crystal structures of most of the crystal forms were determined by single crystal X-ray diffraction, allowing the inspection of intermolecular interactions such as hydrogen bonding. Reliable hydrogen bonding motifs were identified and used as supramolecular synthons in the design of new cocrystal forms. Three cocrystals of thiophanate-methyl and eight cocrystals of thiophanateethyl were found. The seven cocrystal forms of agrochemical actives with 4- hydroxybenzoic acid show better properties in comparison to the pure forms, and highlight the importance of cocrystallization in industrial applications. The design and synthesis of cocrystals as well as the analysis of packing and hydrogen bonding in crystal structures is reviewed in the literature part of this thesis. fi
dc.format.extent Verkkokirja (132 s.).
dc.language.iso eng
dc.publisher University of Jyväskylä
dc.relation.ispartofseries Research report / Department of Chemistry, University of Jyväskylä;0357-346X ;no. 151.
dc.subject.other polymorph
dc.subject.other cocrystal
dc.subject.other solvate
dc.subject.other supramolecular synthon
dc.subject.other agrochemical
dc.subject.other X-ray crystallography
dc.subject.other supramolecular chemistry
dc.subject.other structural chemistry
dc.title Crystalline forms of selected agrochemical actives : design and synthesis of cocrystals
dc.type Diss. fi
dc.identifier.urn URN:ISBN:978-951-39-4493-3
dc.subject.ysa maatalouskemikaalit
dc.subject.ysa torjunta-aineet
dc.subject.kota 116
dc.type.dcmitype Text en
dc.type.ontasot Väitöskirja fi
dc.type.ontasot Doctoral dissertation en
dc.contributor.tiedekunta Matemaattis-luonnontieteellinen tiedekunta fi
dc.contributor.tiedekunta Faculty of Mathematics and Science en
dc.contributor.yliopisto University of Jyväskylä en
dc.contributor.yliopisto Jyväskylän yliopisto fi

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