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Open AccessArticle

Reactivity and Stability of Metalloporphyrin Complex Formation: DFT and Experimental Study

1
Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jalan Raya Bandung-Sumedang KM 21, Jatinangor 45363, Indonesia
2
School of Pharmacy, Bandung Institute of Technology, Jalan Ganesha 10, Bandung 40132, Indonesia
*
Authors to whom correspondence should be addressed.
Molecules 2020, 25(18), 4221; https://doi.org/10.3390/molecules25184221
Received: 23 August 2020 / Revised: 8 September 2020 / Accepted: 8 September 2020 / Published: 15 September 2020
(This article belongs to the Section Computational and Theoretical Chemistry)
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. View Full-Text
Keywords: porphyrin; metal; DFT study; global chemical reactivity descriptor; binding constant porphyrin; metal; DFT study; global chemical reactivity descriptor; binding constant
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Pratiwi, R.; Ibrahim, S.; Tjahjono, D.H. Reactivity and Stability of Metalloporphyrin Complex Formation: DFT and Experimental Study. Molecules 2020, 25, 4221.

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