Abstract
The interaction of three cationic porphyrins—meso-tetrakis (N-methylpyridinium-4-yl) porphyrin (TMPyP), meso-tetrakis (1,3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and meso-tetrakis (1,2-dimethylpyrazolium-4-yl) porphyrin (TDMPzP)—with five heavy metals was studied computationally, and binding constants were calculated based on data obtained by an experimental method and compared. The reactivity and stability of their complexes formed with lead, cadmium, mercury, tin, and arsenic ions were observed in DFT global chemical reactivity descriptors: the electronic chemical potential (µ), chemical hardness (η), and electrophilicity (ω). The results show that M-TDMPzP has higher chemical hardness and lower electrophilicity compared to M-TMPyP and M-TDMImP, indicating the reaction of TDMPzP with metals will form a more stable complex. Specifically, Cd-TDMPzP complexes can stabilize the system, with a lower energy and electronic chemical potential, higher chemical hardness, smaller electrophilicity, and higher binding constant value compared to Pb-TDMPzP and Hg-TDMPzP. This result suggests that the interaction of the Cd2+ ion with TDMPzP will produce a stable complex.
Highlights
Metallo-complex formation is an important process from an analytical point of view
The calculations were performed using the DFT method with the B3LYP level and 6−31G basis set for free-base porphyrin and the LANL2DZ basis set for the metalloporphyrin complexes
The study of the interaction of molecules based on the calculated DFT global chemical reactivity descriptors help in predicting the stability and reactivity of metalloporphyrin complex formation
Summary
Metallo-complex formation is an important process from an analytical point of view. Porphyrin is a macrocyclic compound that has been widely used in many areas of chemistry. The porphyrin derivatives have become increasingly important reagent candidates in analytical chemistry because of their high sensitivity for determining trace metal elements [1] and their UV-visible spectra with two distinct regions: the near UV and the visible regions [2]. TDMImP and TDMPzP are new five-membered-ring cationic porphyrins that are known to be able to bind to DNA [6]. The interaction of these porphyrins as a reagent for metal analysis has recently been reported [7]
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