Reddy, J. Prakasha and Steed, Jonathan W. (2016) 'Polymorphism of (Z)-3-Bromopropenoic acid : a high and low Z' pair.', Crystal growth & design., 16 . pp. 4021-4025.
Two polymorphic forms of (Z)-3-Bromopropenoic acid are reported. Form I (monoclinic, P21/c) with Z' = 1 is obtained from a range of solvents while Form II (monoclinic, P21/n) with Z' = 4 can be prepared only from either benzene or toluene. Both forms are isolated at room temperature. The molecules in both polymorphs interact with one another through similar dominant hydrogen bonding motifs; however, the packing arrangement differs in the prevalence of weaker hydrogen bonds in the metastable Form II. Analysis of this high and low Z′ polymorphic pair using differential scanning calorimetry, grinding and slurry experiments, coupled with lattice energy calculations suggests that the low Z′ form I is the most stable under ambient conditions. 2D fingerprint plots derived from Hirshfeld surfaces highlight the more extensive hydrogen bonding in Form II while Form I is more densely packed. This polymorphic pair mat be a candidate for the role of solution pre-aggregation in the formation of high Z′ forms.
|Full text:||(AM) Accepted Manuscript|
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|Publisher Web site:||http://dx.doi.org/10.1021/acs.cgd.6b00551|
|Publisher statement:||This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.cgd.6b00551.|
|Date accepted:||23 May 2016|
|Date deposited:||31 May 2016|
|Date of first online publication:||23 May 2016|
|Date first made open access:||23 May 2017|
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