Structural Chemistry

, Volume 30, Issue 6, pp 2389–2399 | Cite as

Exploring chelating features of simple diacid chelates with Hg(II), Cd(II), and Pb(II) ions: theoretical study by density functional theory

  • Amer A. G. Al Abdel HamidEmail author
Original Research


Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations at the B3LYP level were used to explore the complexation of malonic, succinic, adipic, and superic diacid chelates with each of the divalent metal cations series (Hg, Cd, and Pb). Di-deprotonated form of the above chelates was used in complexation calculations. Geometry optimizations, along with vibrational frequencies and charge distribution of simulates, all have been performed in the vacuum phase with B3LYP/ LanL2DZ. The extraction preferential of SUP toward Hg(II), Cd(II), and Pb(II) when compared to MAL, SUC, ADP diacid chelates, in addition to high affinity and excellent extraction efficiency observed for Pb(II) by SUP chelates, was also investigated. Furthermore, theoretical calculations were employed to deeply investigate the experimental findings that have been reported in an earlier published research work, where the effect of the (CH2) extension on extractability of the examined diacid chelates toward the mentioned ions, was the main focus. With the help of these calculations, the concept that SUP, rather than MAL, SUC, or ADP, possesses a remarkable stability enough to extract Pb(II) efficiently and has been proven to chiefly arise from the fact of having unique geometrical and electronic properties. These qualifications have promoted SUP to establish tight binding with the incoming metal ion and therefore acting as an exceptional extractor.


TD-DFT theoretical investigation Diacid chelators Extraction Lead Mercury Cadmium Heavy metals 



This work was financially supported by the Faculty of Graduate Studies and Scientific Research Yarmouk University (Grant number 30/2015).

Compliance with ethical standards

Conflict of interest

The author declares that there is no conflict of interest.


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Authors and Affiliations

  1. 1.Department of ChemistryYarmouk UniversityIrbidJordan

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