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Electronic, optical, and charge transfer properties of porphyrin and metallated porphyrins in different media
Author(s) -
Üngördü Ayhan
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26128
Subject(s) - oled , porphyrin , dimer , monomer , chemistry , ionization energy , density functional theory , molecule , photochemistry , ionization , materials science , computational chemistry , ion , organic chemistry , polymer , layer (electronics)
Abstract Porphyrin and M‐Porphyrin (M = Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+ ) complexes were designed to examine their organic light‐emitting diode (OLED) properties. All calculations were performed in different media, which are gas, benzene, DMSO, and water phases. The calculations of both porphyrin and its metal complexes as a monomer form were performed at B3LYP/6‐31G(d) level by using the Gaussian 16 and GaussView 6 package programs. On the other hand, emission calculations for the monomer form and dimer form computations of the studied compounds were carried out at PBE0/TZP and B3LYP/TZP levels, respectively, by using Amsterdam density functional (ADF) 2019 package program. The OLED tensors of the mentioned molecules, which are emission energies, reorganization energies ( λ e and λ h ), the ionization potentials and the electron affinities (adiabatic and vertical), the effective transfer integrals ( V e and V h ), and the charge transfer rates ( W e and W h ), were calculated to evaluate the OLED behaviors and determine the best OLED structure.