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Influence of structurally related impurities on the crystal nucleation of curcumin
Heffernan, Claire; Ukrainczyk, Marko; Zeglinski, Jacek; Hodnett, Benjamin K.; Rasmuson, Åke C.
The full text of this article will not be available in ULIR until the embargo expires on the 15/06/2019 In this work, the influence of the structurally related impurities, Demethoxycurcumin (DMC) and Bisdemethoxycurcumin (BDMC) on the primary nucleation of Curcumin (CUR) has been investigated in propan-2-ol. The induction time for nucleation was measured at different CUR driving forces and impurity concentrations 0.10 mmol.dm-3, 0.30 mmol.dm-3 and 0.60 mmol.dm-3 and the results are analysed by the classical nucleation theory (CNT). The nucleation rate for the impure systems was noticeably lower than the nucleation rate of the pure system, and the times of growth to visibility were much longer for the impure systems. The pre-exponential factors are clearly lower for the impure system compared to the pure CUR system, while the increase in the solid-liquid interfacial energy is small. DFT and Metadynamic molecular modelling reveal that the 1:1 bonding between CUR and an impurity molecule is stronger than to another CUR molecule, thus suggesting that the developing CUR nucleus has to overcome a certain energy barrier in order to remove the impurity molecules from their surface, which may explain why nucleation of CUR is more difficult in presence of the structurally related impurities; DMC and BDMC.
Keyword(s): crystal nucleation of curcumin
Publication Date:
2018
Type: Journal article
Peer-Reviewed: Yes
Language(s): English
Institution: University of Limerick
Funder(s): Science Foundation Ireland; Higher Education Authority
Citation(s): Crystal Growth and Design;18 (8), pp. 4715-4723
http://dx.doi.org/10.1021/acs.cgd.8b00692
12/RC/2275
Publisher(s): American Chemical Society
First Indexed: 2018-08-12 06:25:57 Last Updated: 2018-08-12 06:25:57