Neonatal World Conference 2026

Abstract

As novel functional materiais, porphyrins have wide applications in a myriadof areas, suchasmolecular electronics, molecular information storage, and nonlinear optics. Inthepresentwork,the geometry, optical and electrical properties of meso-tetra-substituted porphyrinhavebeeninvestigated theoretically. The optimization of geometries meso-tetraphenyl substitutedporphyrin (TPP) and meso-tetra-3-pyridyl substituted porphyrin (T3PyP) are performedonthebasis of density functional theory. The substitution of pyridyl for phenylinmeso-tetra-substituted porphyrins can result into the reduction of molecular size, not onlythemolecular diameter, but also the size of the central ring of porphin. Basedontheoptimizedmolecular structures, the ionization potentials (IP), electron affinities (EA), holeextractionpotentials (HEP), electron extraction potentials(EEP), as well as holeandelectronreorganization energy were calculated in order to reveal the charge injectionandtransportproperties. Time dependent density functional theory method is employedtocalculatetheelectronic absorption spectra of TPP and T3PyP. Subsequently, the lowest excitedsingletstateofTPP and T3PyP were optimized, which is the precursor step of calculatingthefluorescencespectra of TPP and T3PyP. This work demonstrates that 3-pyridyl’s substitutionfor phenylcansignificantly affect the photophysical properties of porphyrin, particularly the electroninjectionand transport properties.