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Analysis of the structure and morphology of fenoxycarb crystals
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Transport Phenomena. University of Limerick, Ireland.ORCID iD: 0000-0002-6647-3308
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2014 (English)In: Journal of Molecular Graphics and Modelling, ISSN 1093-3263, E-ISSN 1873-4243, Vol. 53, 92-99 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we have explored the relationship between surface structure and crystal growth and morphology of fenoxycarb (FC). Experimental vs. predicted morphologies/face indices of fenoxycarb crystals are presented. Atomic-scale surface structures of the crystalline particles, derived from experimentally indexed single crystals, are also modelled. Single crystals of fenoxycarb exhibit a platelet-like morphology which closely matches predicted morphologies. The solvent choice does not significantly influence either morphology or crystal habit. The crystal morphology is dominated by the {0 0 1} faces, featuring weakly interacting aliphatic or aromatic groups at their surfaces. Two distinct modes of interaction of a FC molecule in the crystal can be observed, which appear to be principal factors governing the microscopic shape of the crystal: the relatively strong collateral and the much weaker perpendicular bonding. Both forcefield-based and quantum-chemical calculations predict that the aromatic and aliphatic terminated {0 0 1} faces have comparably high stability as a consequence of weak intermolecular bonding. Thus we predict that the most developed {0 0 1} surfaces of fenoxycarb crystals should be terminated randomly, favouring neither aliphatic nor aromatic termination.

Place, publisher, year, edition, pages
2014. Vol. 53, 92-99 p.
Keyword [en]
Crystal morphology, Crystal growth, Single crystal X-ray diffraction, Surface structure, Molecular modelling
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-156132DOI: 10.1016/j.jmgm.2014.07.008ISI: 000343631800009ScopusID: 2-s2.0-84905378072OAI: diva2:769154
Swedish Research Council, 621-2010-5391

QC 20141205. QC 20160226

Available from: 2014-12-05 Created: 2014-11-21 Last updated: 2016-02-26Bibliographically approved

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Svärd, MichaelRasmuson, Åke C.
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