Preprint Article Version 1 This version is not peer-reviewed

Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous: A Combined Experimental and Computational Study

Version 1 : Received: 6 June 2018 / Approved: 7 June 2018 / Online: 7 June 2018 (10:42:59 CEST)
Version 2 : Received: 22 July 2018 / Approved: 25 July 2018 / Online: 25 July 2018 (05:29:34 CEST)

How to cite: He, J.; Han, H.; Zhang, C.; Yuan, D.; Tian, M.; Sun, W.; Hu, Y. Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous: A Combined Experimental and Computational Study. Preprints 2018, 2018060110 (doi: 10.20944/preprints201806.0110.v1). He, J.; Han, H.; Zhang, C.; Yuan, D.; Tian, M.; Sun, W.; Hu, Y. Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous: A Combined Experimental and Computational Study. Preprints 2018, 2018060110 (doi: 10.20944/preprints201806.0110.v1).

Abstract

Novel collector lead(II)-benzohydroxamic acid (Pb [II]-BHA) complexes in aqueous solution were characterized by using experimental approaches, including Fourier-transform infrared spectroscopy (FTIR), powder X-ray diffraction spectroscopy (PXRD), Ultraviolet-visible (UV-Vis) spectroscopy, and electrospray ionization–mass spectrometry (ESI-MS), and first-principle density functional theory (DFT) calculations with consideration of solvation effects. The Job plot delineated that a single coordinated Pb(BHA)+ should be formed first, and the binary structures of Pb(BHA)2 can be formed subsequently. Moreover, the Pb(II)-BHA species aggregated with each other to form highly complicated structures. ESI-MS results validated the existence of Pb-(BHA)n=1,2. The well-consistent infrared spectra from the DFT calculations and FTIR measurements indicated that the cis-amide (Za)-type BHA conformer may be dominant in the solid-state crystals of BHA. The first-principle calculations suggested that Pb(BHA)2 should be the most stable structure, and the Pb atom in Pb(BHA)+ will play as an active site to attack nucleophiles. These findings are meaningful to further illustrate the adsorption mechanism of Pb(II)-BHA complexes in mineral processing.

Subject Areas

Pb(II)-BHA; lead chemistry; metal-organic collectors; DFT calculation; surface activation

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