Preprint Article Version 2 This version is not peer-reviewed

Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous Solution: 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)

A peer-reviewed article of this Preprint also exists.

He, J.; Han, H.; Zhang, C.; Hu, Y.; Yuan, D.; Tian, M.; Chen, D.; Sun, W. New Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous Solution: A Combined Experimental and Computational Study. Minerals 2018, 8, 368. He, J.; Han, H.; Zhang, C.; Hu, Y.; Yuan, D.; Tian, M.; Chen, D.; Sun, W. New Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous Solution: A Combined Experimental and Computational Study. Minerals 2018, 8, 368.

Journal reference: Minerals 2018, 8, 368
DOI: 10.3390/min8090368

Abstract

Novel collector lead(II)-benzohydroxamic acid (Pb(II)-BHA) complexes in aqueous solution were characterized by using experimental approaches, including Ultraviolet-visible (UV-Vis) spectroscopy and electrospray ionization–mass spectrometry (ESI-MS), as well as first-principle density functional theory (DFT) calculations with consideration for solvation effects. The Job plot delineated that a single coordinated Pb(BHA)+ should be formed first, and the higher coordination number complexes can be formed subsequently. Moreover, the Pb(II)-BHA species can aggregate with each other to form complicated structures, such as Pb(BHA)2 or highly complicated complexes. ESI-MS results validated the existence of Pb-(BHA)n=1,2 under different solution pH values. Further, the first-principles calculations suggested that Pb(BHA)+ should be the most stable structure, and the Pb atom in Pb(BHA)+ will act 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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