Proceedings of the 3rd International Conference on Computation for Science and Technology

Complexes Formation of Porphyrin Derivatives with Lead: Preliminary Computational Study of Porphyrin as Analytical Reagent

Authors
Rimadani Pratiwi, Slamet I. Surantaatmadja, Daryono H. Tjahjono
Corresponding author
Pratiwi
Keywords
Analytical reagent, metalloporphyrin, chemical hardness, DFT, electronic chemical potential, electrophilicity
Abstract
Interaction of three cationic porphyrins: meso-tetrakis (N-methylpyridinium-4-yl) porphyrin (H2TMPyP), meso-tetrakis (1,3-dimethylimidazolium-2-yl)porphyrin (H2TDMImP), and meso-tetrakis(1,2-dimethylpyrazolium-4-yl) porphyrin (H2TDMPzP) with lead have been performanced computationally using DFT method. DFT global chemical reactivity descriptors (electronic chemical potential, chemical hardness, and electrophilicity) were calculated and used to predict their relative stability and reactivity. The structural parameters such as bond length (Pb-NPh and Pb-PPh) and angle between lead metal with porphyrin plane (Pb-plane) were also calculated. It showed that the electronic chemical potential of Pb-TDMImP, Pb-TMPyP, and Pb-TDMPzP were increase, while their chemical hardness were 0.050, 0.044, and 0.047, respectively. The electrophilicity of Pb-TDMImP, Pb-TMPyP, and Pb-TDMPzP were 2.520, 2.415, and 2.088. The angle between lead metal with porphyrin plane showed that lead metal is not likely to stay inside the porphyrin core, but it out of the porphyrin plane. In conclusion, complex of H2TDMImP with lead is the most stable and the least reactive toward accepting electrons with the electronic chemical potential, chemical hardness, and electrophilicity were –0.502, 0.050, and 2.520 (au), respectively, and 27.87° for Pb-plane.
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