Understanding the behavior of 5, 10, 15, 20-tetrakis (4 -hydroxyphenyl) porphyrin and its cation in Methanol: insights from electronic structure calculations

Abstract

This research investigates the solvation dynamics and interactions of neutral 5,10,15,20-tetrakis(4-hydroxyphenyl) porphyrin (TPPH) and its cationic form (TPPH²⁺) with methanol as the solvent. HOMO-LUMO analysis and Global Chemical Reactive Descriptors (GCRD) results were reported using DFT method with BP86 functional. The study reveals contrasting charge transfer behaviors: neutral TPPH demonstrates an enhanced charge transfer rate upon dissolution in methanol, while cationic TPPH exhibits a reverse trend. This solvation-induced reduction in energy gap presents a potential avenue for optimizing optoelectronic devices like light-emitting diodes and laser diodes. These findings elucidate the intricate interplay between porphyrin derivatives and solvents, offering valuable insights for tailored applications across diverse scientific and technological fields.