Electronic, optical, and charge transfer properties of porphyrin and metallated porphyrins in different media

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. K E Y W O R D Scharge transfer rate, OLED material, porphyrin, reorganization energy, transfer integral | INTRODUCTIONThe improvement of organic light-emitting diodes (OLEDs) including π-conjugated systems has been of interest over the past decade due to their economical and efficient applications in next-generation display technology and lighting field. [1][2][3][4][5][6][7][8][9] These systems can consist of metal-free or metallated compounds. [10][11][12][13][14][15][16][17] Fundamentally, used compounds in OLED structure have been classified as electron-transporting layers (ETL), [18][19][20] hole-transporting layers (HTL), [18,19] and emissive layers (EL). [18,19] In addition to these layers, there are electron injection layer (EIL), [21,22] electron blocking layer (EBL), [23,24] hole injection layer (HIL), [25,26] and hole blocking layer (HBL) [27,28] between cathode and anode. EL materials are found between ETL and HTL materials and emit light from red to blue depending on the wavelength of the emission. [29][30][31][32][33] N,N 0 -diphenyl-N,N 0 -bis (3-methyl phenyl)-(1,10-biphenyl)-4,4 0 -diamine (TPD) [34][35][36] and tris(8-hydroxyquinolinato)aluminum(III) (Alq3) [37][38][39] are a typical HTL and a ETL material, respectively. While TPD is metal-free molecules, Alq3 is metallated organic molecules. Researchers investigating OLEDs have studies on determining alternative molecules that are superior to these compounds. [40][41][42][43][44][45][46][47][48] Additionally, color properties of emitter materials in EL layer have been studied. [49][50][51][52] Recently, the scientists have focused on improving the materials having a high charge transfer rate and exhibiting strong emission in the visible region to increase the performance of OLEDs. [53][54][55][56][57][58][59] For this purpose, they have modified the compounds via using the metal or substituent. [15,[60][61][62][63][64] Porphyrin is a planar, aromatic macrocyclic ring consisting of four pyrrole units havin...

Diamond Nanoparticles-Porphyrin mTHPP Conjugate as Photosensitizing Platform: Cytotoxicity and Antibacterial Activity

“…Probably, the antibacterial activity of the ND-mTHPP would be compromised at higher bacterial density since bacteria can change the composition of the medium during its growth by excretion of metabolites and ions. The increased concentration of salts and ions could reduce porphyrin photoactivity since some ions, especially metallic ions, are known to form complexes with porphyrins [58][59][60]. For future considerations, it should be also mentioned that at high density of bacteria, the medium would become more turbid, increasing the effect of light scattering that would hamper the irradiation of ND-mTHPP later than right after the incubation, as performed in this work.…”

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

“…𝐸 + (𝐸 − ) is expressed as the cation (anion) energy calculated with the optimized cation (anion) structure. [21]. The adiabatic ionization potential (IPa), the vertical ionization potentials (IPv) (in eV) the adiabatic electron affinity (EAa) and the vertical electron affinity (EAv) (in eV) of C1, C2 and C3 compounds calculated are listed in Table 1.…”

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene - Dimethylaniline

“…𝑆 𝑒𝑓𝑓 = ∑ 𝑆 𝑖 𝑖 (12) 𝜔 𝑒𝑓𝑓 = ∑ 𝜔 𝑖 𝑆 𝑖 𝑆 𝑒𝑓𝑓 𝑖 (13) With S i = 𝜆 𝑖 /ℎ𝜔. The factor S eff is the Huang-Rhys factor of these effective modes.…”

“…9 It can also be of importance in a great variety of other applications such as in organic photocatalysis and solar energy harvesting. 10,11,12 Photosensitizers often contain transition metals 13 such as Ru, 14 Pd 15 and Pt. 16,17 In these complexes, intersystem crossing (ISC) is efficient due to spin-orbit interactions, 18 a relativistic effect usually present in atoms with large nuclei, commonly called the heavy-atom effect.…”