ArticleMolecules (Basel, Switzerland)2019
Amphiphilic Porphyrin Aggregates: A DFT Investigation.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- In Situ Bioorthogonal Synthesis of PROTACs via Dual-Responsive Cleavage for Synergistic Photo-Immunotherapy.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Porphyrin Aggregation Revisited: From the Four-Orbital Gouterman Model to an Eight-Orbital Framework in Porphin H-Dimers.The journal of physical chemistry. A · 2026Article
- Accurate Prediction of pKb in Amines: Validation of the CAM-B3LYP/6-311+G(d,p)/SMD Model.The journal of physical chemistry. A · 2026Article
- An Accurate Approach for Computational pKa Determination of Phenolic Compounds.Molecules (Basel, Switzerland) · 2022Article
- Carbon Nanopowder-Based Stochastic Sensor for Ultrasensitive Assay of CA 15-3, CEA and HER2 in Whole Blood.Nanomaterials (Basel, Switzerland) · 2022Article
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Authors and funding
5 authors.
Funding
Abstract
Owing to the attractive potential applications of porphyrin assemblies in photocatalysis, sensors, and material science, studies presently concerning porphyrin aggregation are widely diffused. π-π stacking, H-bonding, metal coordination, hydrophobic effect, and electrostatic forces usually drive porphyrin interaction in solution. However, theoretical studies of such phenomena are still limited. Therefore, a computational examination of the different porphyrin aggregation approaches is proposed here, taking into account amphiphilic [5-{4-(3-trimethylammonium)propyloxyphenyl}-10,15,20-triphenylporphyrin] chloride, whose aggregation behavior has been previously experimentally investigated. Different functionals have been adopted to investigate the porphyrin dimeric species, considering long-range interactions. Geometry optimization has been performed, showing that for the compound under analysis, H-type and cation-π dimers are the most favored structures that likely co-exist in aqueous solution. Of note, frontier orbital delocalization showed an interesting interaction between the porphyrin units in the dimer at the supramolecular level.
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