Journal article

Bonding of Aqueous Citrate with Zn2 and ZnO Nanoclusters: A Theoretical Study

Catherine CR Sutton, Gabriel da Silva, George V Franks



To gain insight into how citrate bonds to ZnO, we have studied how aqueous citrate bonds to zinc cations (Zn2+) as well as zinc oxide nanoclusters [(ZnO)n, n=8 to 12] through density functional theory modelling. The infrared (IR) spectra of each complex in water has been calculated at the M05-2X/cc-pVTZ level of theory with the SMD solvent model and is presented over the region of 1700 cm–1 to 1250 cm–1; this region corresponds to the stretching modes of the carboxylate group, which change when bonding occurs. Citrate forms bidentate chelating and monodentate bonds with Zn2+; bidentate bonds result in antisymmetric stretching modes of lower wavenumber, while monodentate bonds result in highe..

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Awarded by Australian Research Council (ARC)

Awarded by ARC Future Fellowship

Funding Acknowledgements

This work is supported by the Australian Research Council (ARC) through Discovery Project DP098570 (GVF). CCRS was the recipient of an APA scholarship. GdS is supported by the ARC Future Fellowship (FT130101304) and Discovery Project (DP110103889 and DP130100862) programs. The authors would like to thank Dr Nathan Nicholas for helpful discussions and for supplying experimental data, and Prof. Yang Ming-Li for providing the geometric coordinates of the zinc oxide nanoclusters (in the absence of citrate), which formed the starting point for the nanocluster calculations. Thanks to MItchell Sesso for help deconvoluting the experimental data.