title: Analysis of the structure and morphology of fenoxycarb crystals.
abstract: 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 {001} 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 {001} faces have comparably high stability as a consequence of weak intermolecular bonding. Thus we predict that the most developed {001} surfaces of fenoxycarb crystals should be terminated randomly, favouring neither aliphatic nor aromatic termination.
authors.affiliation: Materials and Surface Science Institute, Chemical and Environmental Sciences Department, University of Limerick, Limerick, Ireland. Electronic address: jacek.zeglinski@ul.ie.
authors.forename: Jacek
authors.initials: J
authors.lastname: Zeglinski
authors.affiliation: Materials and Surface Science Institute, Chemical and Environmental Sciences Department, University of Limerick, Limerick, Ireland; Department of Chemical Engineering and Technology, KTH Royal Institute of Technology, Stockholm, Sweden.
authors.forename: Michael
authors.initials: M
authors.lastname: Svärd
authors.affiliation: School of Chemistry, National University of Ireland, Galway, Ireland.
authors.forename: Jolanta
authors.initials: J
authors.lastname: Karpinska
authors.affiliation: Materials and Surface Science Institute, Chemical and Environmental Sciences Department, University of Limerick, Limerick, Ireland.
authors.forename: Manuel
authors.initials: M
authors.lastname: Kuhs
authors.affiliation: Materials and Surface Science Institute, Chemical and Environmental Sciences Department, University of Limerick, Limerick, Ireland; Department of Chemical Engineering and Technology, KTH Royal Institute of Technology, Stockholm, Sweden.
authors.forename: Åke C
authors.initials: ÅC
authors.lastname: Rasmuson
mesh_terms: D003460:Crystallization; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation; D048448:Phenylcarbamates / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D048448:Phenylcarbamates; C052034:fenoxycarb
keywords: Crystal growth; Crystal morphology; Molecular modelling; Single crystal X-ray diffraction; Surface structure