How do different porphyrin structures influence the binding energy with VOCs?

Label:chem

Topic
Porphyrin-based colorimetric sensing arrays (CSAs) are used to evaluate black tea quality, but the mechanisms behind the interaction between porphyrin structures and VOCs remain unclear. Understanding the binding energy variations can help optimize the sensitivity and selectivity of CSAs.
Answer
The binding energy of porphyrins with VOCs is influenced by the central metal atom, axial ligands, and peripheral substituents. For example, MnTPP has a higher binding energy (−28.15 kcal/mol) compared to CoTPP (−26.86 kcal/mol), indicating stronger interaction. Porphyrins with peripheral substituents like p-PhSO2 (MnClTPP [p-PhSO2], −25.95 kcal/mol) exhibit higher binding energies than those with p-CH3 (MnClTPP [p-CH3], −25.51 kcal/mol). The presence of axial ligands such as Cl− and OAc− reduces the binding energy, likely due to spatial hindrance.
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