Spectroscopic investigation, DFT, NBO and TD-DFT calculation for porphyrin (PP) and porphyrin-based materials (PPBMs)
The porphyrin and its derivatives are very important, as they are characterized by photo
dynamic therapy (PDT), conjugation structures, and good optical properties and are …
dynamic therapy (PDT), conjugation structures, and good optical properties and are …
An accurate approach for computational pKa determination of phenolic compounds
Computational chemistry is a valuable tool, as it allows for in silico prediction of key
parameters of novel compounds, such as pKa. In the framework of computational pKa …
parameters of novel compounds, such as pKa. In the framework of computational pKa …
New developments in intrinsic black photosensitive polyimide for advanced display applications
Z Liu, S Zhang, J Yuan, Q Lu - Materials Today Chemistry, 2024 - Elsevier
To meet the requirements of low power consumption, long endurance, and cost-efficiency for
mobile phones, a polarizer-less technology (Pol-Less) OLED with a color-on-encapsulation …
mobile phones, a polarizer-less technology (Pol-Less) OLED with a color-on-encapsulation …
Shape-responsive host–guest chemistry: metal-free tetracationic porphyrin nonplanarity promoted by clay mineral interactions assessed by theoretical simulations
Distortions in the porphyrin core from planarity can trigger a unique structure–property
relationship, imparting its basicity, chemical stability, redox potential, and excited-state …
relationship, imparting its basicity, chemical stability, redox potential, and excited-state …
Effect of the buffer composition on the aggregation state of the zinc (II) tetra-spermine porphyrin derivative
The aggregative state of the Zn (II) tetra-spermine porphyrin derivative, ZnTCPPSpm4, has
been investigated in the presence of different buffers at the same pH value: 5K (cacodylate) …
been investigated in the presence of different buffers at the same pH value: 5K (cacodylate) …
Amphiphilic porphyrin aggregates: A DFT Investigation
Owing to the attractive potential applications of porphyrin assemblies in photocatalysis,
sensors, and material science, studies presently concerning porphyrin aggregation are …
sensors, and material science, studies presently concerning porphyrin aggregation are …
Synthesis, TDDFT Calculations and Biological Evaluation of Dicationic Porphyrins as Groove Binders and Antimicrobial Agents
Abstract A2B2 porphyrin bearing 2/3‐thienyl and 2‐pyridyl moieties (P1a, P3a) and its
dicationic derivatives (P2a, P4a) were synthesized in reasonably good yield. The …
dicationic derivatives (P2a, P4a) were synthesized in reasonably good yield. The …