Phosphorescent Iridium Complexes Research Articles

Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices

Organic light-emitting diode (OLED) structures have been extensively investigated because of their potential applications in various fields. It is known that organic or metal-mediated organic compounds are used in the layers of OLEDs. Within OLED materials, iridium(III) compounds have attract much attention owing to their many advantages. Therefore, we predicted the OLED behaviors of twenty-five phosphorescent iridium(III) complexes using theoretical chemical methods. All theoretical calculations were performed with the B3LYP hybrid functional using Gaussian 16 and Amsterdam Modeling Suite 2023 programs. While the 6–31G(d) basis set for non-metal atoms and LANL2DZ basis set for iridium metal was preferred in the computations carried out by using Gaussian program, whereas in the calculations performed with the Amsterdam Modelling Suite program, the TZP basis set was used for all atoms. From the theoretically obtained results, it is seen that Ir6, Ir7, Ir22-Ir25 complexes can be proposed as good candidate for hole injection layer materials in OLED based on indium tin oxide as an anode. Within complexes investigated, it has been determined that Ir16 and Ir17 complexes are the most suitable candidates for electron transport layer materials, whereas Ir16 complex can be used as both a hole transfer layer and ambipolar materials. Furthermore, it has been predicted that Ir4, Ir7, Ir8, and Ir23 complexes could be preferred as hole blocking layer compounds. From the detailed analysis of the singlet-triplet transitions of the complexes studied, it could be said that all iridium(III) complexes investigated could be used as highly efficient phosphorescent OLED molecules.

Leveraging Compatible Iridium(III) Complexes to Boost Performance of Green Solvent‐Processed Non‐Fullerene Organic Solar Cells

AbstractIn organic solar cells (OSCs), the short exciton lifetime poses a significant limitation to exciton diffusion and dissociation. Extending exciton lifetime and suppressing recombination are crucial strategies for improving the OSC performance. Herein, an effective approach is proposed by introducing the phosphorescent emitter, tris(2‐(4‐(tert‐butyl)phenyl)‐5‐fluoropyridine)Iridium(III), with long‐lived triplet exciton lifetime in OSCs. This research reveals that the steric structure of fac‐Ir(tBufppy)3 exhibits excellent compatibility with both the donor PM6 and acceptor BTP‐eC9, maintaining efficiencies of over 90% even with a 30% third component loading. Moreover, a 10% addition of fac‐Ir(tBufppy)3 mitigates excessive aggregation in the acceptor BTP‐eC9, optimizing the active layer morphology and improving the fill factor. Transient absorption spectroscopy and transient photoluminescence measurements demonstrate that the introduction of fac‐Ir(tBufppy)3 significantly extends exciton lifetimes and suppresses recombination, which increases the short‐circuit current (JSC). Ultimately, employing the non‐halogenated solvent o‐xylene for processing, an impressive power conversion efficiency (PCE) of 18.54% is achieved in devices based on PM6:10%fac‐Ir(tBufppy)3:BTP‐eC9, surpassing the efficiency of binary PM6:BTP‐eC9 devices (17.41%). This work provides a promising approach to further improve the PCEs in binary OSCs by introducing a phosphorescent iridium(III) complex as the third component.

Synthesis and Performance of Deep-Red Phosphorescent Iridium Complexes with Pyrone as an Auxiliary Ligand.

Two bis-cyclometalated heteroleptic iridium complexes incorporating 1-phenylisoquinoline (piq) as the main cyclometalating ligand and 3-hydroxy-2-methyl-4-pyrone (ma) or 2-ethyl-3-hydroxy-4H-pyran-4-one (ema) as the auxiliary ligand, namely Ir(piq)2(ma) (Ir-1) and Ir(piq)2(ema) (Ir-2), were developed and applied as deep-red phosphors in organic light-emitting diodes (OLEDs). The two auxiliary ligands had similar influences on the photophysical, electrochemical, and electroluminescent properties of the iridium complexes. Ir(piq)2(ma) (Ir-1) showed better luminescence performance in a simple phosphorescent OLED compared to the traditional red iridium complex Ir(piq)2(acac) and exhibited a current efficiency of 9.39 cd A-1 (EQE of 12.09%). In contrast, Ir(piq)2(ema) exhibited an efficiency of 8.6 cd A-1 (EQE of 10.19%).

Phosphorescent iridium (III) complex with covalent organic frameworks as scaffolds for highly selective and sensitive detection of homocysteine.

Introduction: Developing a convenient and cost-effective platform for detecting homocysteine (Hcy) is of great interest as Hcy has been found to be a biomarker for Alzheimer's disease, gastric cancer, and other diseases. Methods: In this study, we synthesized five phosphorescent Ir(C∧N)2(N∧N)+ compounds (Irn, n = 1-5) with various substituents (-CHO or -CHO/-NH2), which were then doped into a covalent organic framework (COF) host via covalent bonding. Results and Discussion: The resulting optimal composites (denoted as Ir4/5@EBCOF) with -CHO/-NH2 substituents not only overcame the self-quenching issue of the bare Ir4/5 complexes but also showed rapid, highly selective, and sensitive detection of Hcy, with a limit of detection (LOD) of 0.23μM and reaction time of 88s. The sensing mechanism was revealed as the unique cyclization reaction between Ir(III) and Hcy that forms a six-membered ring. During the process, the color changes in the composites can be observed visually. It is expected that these phosphorescent Iridium (III) complexes with COFs will have the potential to serve as promising platforms for detecting thiols.

Monitoring the Mitochondrial Viscosity Changes During Cuproptosis with Iridium(III) Complex Probe via In Situ Phosphorescence Lifetime Imaging.

Cuproptosis is a novel copper-dependent form of programmed cell death, displaying important regulatory functions in many human diseases, including cancer. However, the relationship between the changes in mitochondrial viscosity, a key factor associated with cellular malfunction, and cuproptosis is still unclear. Herein, we prepared a phosphorescent iridium (Ir) complex probe for precisely monitoring the changes of mitochondrial viscosity during cuprotosis via phosphorescence lifetime imaging. The Ir complex probe possessed microsecond lifetimes (up to 1 μs), which could be easily distinguished from cellular autofluorescence to improve the imaging contrast and sensitivity. Benefiting from the long phosphorescence lifetime, excellent viscosity selectivity, and mitochondrial targeting abilities, the Ir complex probe could monitor the increase in the mitochondrial viscosity during cuproptosis (from 46.8 to 68.9 cP) in a quantitative manner. Moreover, through in situ fluorescence imaging, the Ir complex probe successfully monitored the increase in viscosity in zebrafish treated with lipopolysaccharides or elescolomol-Cu2+, which were well-known cuproptosis inducers. We anticipate that this new Ir complex probe will be a useful tool for in-depth understanding of the biological effects of mitochondrial viscosity during cuproptosis.

Cyclometalated Iridium(III) Complexes Containing Viologen-Modified Phenylpyridine Ligands as Electroluminochromic Active Molecules for Information Display.

Electroluminochromic (ELC) materials have garnered significant research interest because of their potential applications in lighting, displaying, and sensing. These materials exhibit reversible modulation of photoluminescence under low-voltage stimuli. Here five phosphorescent iridium(III) complexes are reported featuring viologen-substituted 2-phenylpyridine (Vppy) ligands acting as electroactive components. Four of the complexes are bis-cyclometalated and coordinated with either neutral bipyridine derivatives or negatively charged 2-picolinate. The remaining complex is heteroleptic tris-cyclometalated, containing one Vppy and two 2-phenylquinoline ligands. Upon photoexcitation, the bis-cyclometalated complexes exhibit orange to red phosphorescence originating from mixed triplet metal-to-ligand charge transfer (3MLCT) and intraligand (3IL) dπ(Ir)/π(Vppy) → π*(Vppy) state, whereas the tris-cyclometalated complex is non-emissive due to a low Ir(IV/III) oxidation potential favoring oxidative quenching by the viologen pendants. When the cationic viologens are electrochemically reduced to their neutral form, the bis-cyclometalated complexes show a remarkable blue-shift in their phosphorescence maxima due to increased energy levels of the Vppy molecular orbitals. In the case of the tris-cyclometalated complex, reduction of the viologen groups interrupts the quenching process, leading to a luminescence turn-on. These complexes are used to develop ELC devices, which exhibit reversible luminescence response in terms of color or on-off switching under a low voltage of 2V.

Dual-Emissive Iridium(III) Complexes and Their Applications in Biological Sensing and Imaging.

Phosphorescent iridium(III) complexes are widely recognized for their unique properties in the excited triplet state, making them crucial for various applications including biological sensing and imaging. Most of these complexes display single phosphorescence emission from the lowest-lying triplet state after undergoing highly efficient intersystem crossing (ISC) and ultrafast internal conversion (IC) processes. However, in cases where these excited-state processes are restricted, the less common phenomenon of dual emission has been observed. This dual emission phenomenon presents an opportunity for developing biological probes and imaging agents with multiple emission bands of different wavelengths. Compared to intensity-based biosensing, where the existence and concentration of an analyte are indicated by the brightness of the probe, the emission profile response involves modifications in emission color. This enables quantification by utilizing the intensity ratio of different wavelengths, which is self-calibrating and unaffected by the probe concentration and excitation laser power. Moreover, dual-emissive probes have the potential to demonstrate distinct responses to multiple analytes at separate wavelengths, providing orthogonal detection capabilities. In this concept, we focus on iridium(III) complexes displaying fluorescence-phosphorescence or phosphorescence-phosphorescence dual emission, along with their applications as biological probes for sensing and imaging.

Solution-processed orange organic light-emitting diodes based on phosphorescent iridium(III) complexes with coumarin 6 as the main ligand

Four ionic orange phosphorescent iridium(III) complexes (Ir1, Ir2, Ir3, Ir4) were successfully synthesized using coumarin 6 as the cyclometalated ligand and 2,2′-bipyridine (bpy) derivatives with different number and position of methyl groups as the auxiliary ligand. The effects of substituents in the auxiliary ligands on their properties were systematically investigated. These four complexes exhibited orange emission at wavelengths of 590, 588, 587, and 586 nm, respectively, with excellent solubility and remarkable photophysical properties in different solvents. Furthermore, they were further applied in the organic light-emitting diodes (OLEDs) based on solution method. The maximum luminance of the devices based on Ir1/Ir2/Ir3/Ir4 reached 1907.0/932.6/760.8/519.3 cd/m2, with corresponding maximum current efficiency (CE), power efficiency (PE), and external quantum efficiency (EQE) values of 1.56/1.71/1.97/1.52 cd/A, 0.33/0.32/0.35/0.27 lm/W, and 0.77/0.82/0.90/0.72 %, respectively. Although there is room for improvement in the performance of OLEDs, this strategy inspires us to modulate the novel photoluminescent and electroluminescent properties of iridium(III) complexes through rational modifications of their ancillary ligands.

Three new red neutral and ionic iridium(III) complexes based on the same main ligand and auxiliary ligand but with different counterions for solution-processed organic light-emitting diodes.

Three new neutral and ionic phosphorescent iridium(III) complexes were successfully prepared using 1-(6-methoxynaphthalen-2-yl)isoquinoline as the main ligand, while the auxiliary ligand was 2-(2-1H-imidazolyl)pyridine. Three complexes (Ir1, Ir2, Ir3) showed red emission, peaking at 610, 609, and 615 nm, respectively, and they exhibited good solubility and excellent photophysical properties in different solvents, which is suitable to prepare organic light-emitting diodes (OLEDs) by solution method. Among the three OLEDs prepared by iridium(III) complexes using the solution method, the device based on Ir2 possessed better electroluminescent properties, and its maximum brightness, current efficiency (CE), power efficiency (PE), and the maximum external quantum efficiency (EQE) were 507.2cd m-2 , 0.14 cd A-1 , 0.06 lm W-1 , and 0.14%. respectively, proving that the three complexes have a certain of potential for OLEDs applications and are expected to expand the applications of iridium(III) complexes for OLEDs.

B-embedded narrowband pure near-infrared (NIR) phosphorescent iridium(III) complexes and solution-processed OLED application

B-embedded narrowband pure near-infrared (NIR) phosphorescent iridium(III) complexes and solution-processed OLED application

Phosphorescent iridium(III) complexes containing bis(diphenylphorothioyl)amide ligands for the detection of Hg2+ ions and cysteine

Four iridium(III) complexes (L1)2Ir(stpip) (Ir1, L1 = 4-(trifluoromethoxy)phenylpyridine), (L2)2Ir(stpip) (Ir2, L2 = 2-(4-bromophenyl)pyridine), (L3)2Ir(stpip) (Ir3, L3 = 4-(2-pyridinyl)benzaldehyde), and (L4)2Ir(stpip) (Ir4, L4 = 6-(4-formylphenyl)nicotinaldehyde) using bis(diphenylphorothioyl)amide (stpip) as ancillary ligands were synthesized and fully characterized. Complexes Ir1−Ir4 exhibited blue to red emission with peaks ranging from 481 nm to 600 nm, all of which showed high photoluminescence quantum yields of 0.40–0.73. Upon addition of Hg2+ ions to the acetonitrile solutions of Ir1−Ir4, all these complexes displayed photoluminescence quenching and blue shift of the emission peaks, showing high selectivity. The detection limit for Hg2+ ions was as low as 10−8 M and that allowed monitoring Hg2+ ions in real water samples. Furthermore, Ir3 and Ir4 containing aldehyde groups showed remarkable specificity and anti-interference ability in the detection of cysteine (Cys). The reaction-type mechanism in sensing Hg2+ ions and Cys using these iridium complexes was studied in detail.

A Mitochondria-Localized Iridium(III) Complex for Simultaneous Two-Photon Phosphorescence Lifetime Imaging of Downstream Products N2O3 and ONOO- of Endogenous Nitric Oxide.

Nitric oxide (NO) serves as a ubiquitous and fundamental signaling molecule involved in intricate effects on both physiological and pathological processes. NO, biosynthesized by nitric oxide synthase (NOS) or generated from nitrite, can form nitrosation reagent N2O3 (4NO + O2 = 2N2O3) through its oxidation or quickly produce peroxynitrite anion ONOO- (NO + •O2- = ONOO-) by reacting with superoxide anion (•O2-). However, most of the existing luminescent probes for NO just focus on specificity and utilize only a single signal to distinguish products N2O3 or ONOO-. In most of the present work, they differentiate one product from another simply by fluorescence signal or fluorescence intensity, which is not enough to distinguish accurately the behavior of NO in living cells. Herein, a new mitochondria-targeted and two-photon near-infrared (NIR) phosphorescent iridium(III) complex, known as Ir-NBD, has been designed for accurate detection and simultaneous imaging of two downstream products of endogenous NO, i.e., N2O3 and ONOO-. Ir-NBD exhibits a rapid response to N2O3 and ONOO- in enhanced phosphorescence intensity, increased phosphorescence lifetime, and an exceptionally high two-photon cross-section, reaching values of 78 and 85 GM, respectively, after the reaction. Furthermore, we employed multiple imaging methods, phosphorescence intensity imaging, and phosphorescence lifetime imaging together to image even distinguish N2O3 and ONOO- by probe Ir-NBD. Thus, coupled with its excellent photometrics, Ir-NBD enabled the detection of the basal level of intracellular NO accurately by responding to N2O3 and ONOO- in the lipopolysaccharide-stimulated macrophage model in virtue of fluorescence signal and phosphorescence lifetime imaging, revealing precisely the endogenous mitochondrial NO distribution during inflammation in a cell environment.

New ionic iridium(III) complexes based on methoxyl-modified 1-phenylisoquinoline for solution-processed red organic light-emitting diodes

Three transition-metal phosphorescent iridium(Ⅲ) complexes (Ir1, Ir2, and Ir3) are designed and synthesized with 1-phenylisoquinolines modified by methoxy as the main ligands and o-phenanthroline as the auxiliary ligands. The introduction of different amounts of methoxy can change the luminescence color of the complexes, and Ir1, Ir2, and Ir3 show orange, dark red, and red phosphorescence under the excitation of 365 nm UV lamp, peaking at 588, 648, and 622 nm, respectively. Ionic complexes are conducive to the efficient solution-processed phosphorescent red organic light-emitting diodes (OLEDs). Among the three devices, the Ir2-based device achieved a relatively high external quantum efficiency, current efficiency, and power efficiency of 1.12 %, 0.75 cd/A, and 0.37 lm/W, respectively. These results indicated that polymethoxy-based ionic Ir(III) complexes have great potential for the fabrication of red OLEDs with wet method.

Asymmetric tris-heteroleptic iridium(III) complexes towards blue phosphorescence: Synthesis, photophysics and OLED application

The development of blue phosphorescent iridium(III) complexes has been a formidable challenge in the field of organic light-emitting diodes (OLEDs). Unlike the conventional blue Ir-complex structure of symmetric tri-/bis-cyclometalated coordination geometry, we herein report a new configuration of [Ir(C1^N1)(C2^N2)(LX)]-tris-heteroleptic Ir(III) complex, where C1^N1 and C2^N2 denote two different main ligands, and LX stands for a third ancillary ligand. By the new configuration, two asymmetric blue iridium complexes, namely dfbpy-Ir-dfppy and dfppy-Ir-dfbpy, were designed and synthesized, displaying the highly desirable blue emission peaks at 450 nm and 452 nm, respectively. Based on the two new emitters, the blue OLEDs exhibited good performances with the maximum external quantum efficiency (EQEmax) reaching 8.5% and CIE(x, y) coordinates of (0.21, 0.31). This study provides a new strategy for efficient blue iridium complexes through reasonably engineering the asymmetric tris-heteroleptic Ir-complex configuration.

Biocompatible Phosphorescent O2 Sensors Based on Ir(III) Complexes for In Vivo Hypoxia Imaging.

In this work, we obtained three new phosphorescent iridium complexes (Ir1-Ir3) of general stoichiometry [Ir(N^C)2(N^N)]Cl decorated with oligo(ethylene glycol) fragments to make them water-soluble and biocompatible, as well as to protect them from aggregation with biomolecules such as albumin. The major photophysical characteristics of these phosphorescent complexes are determined by the nature of two cyclometallating ligands (N^C) based on 2-pyridine-benzothiophene, since quantum chemical calculations revealed that the electronic transitions responsible for the excitation and emission are localized mainly at these fragments. However, the use of various diimine ligands (N^N) proved to affect the quantum yield of phosphorescence and allowed for changing the complexes' sensitivity to oxygen, due to the variations in the steric accessibility of the chromophore center for O2 molecules. It was also found that the N^N ligands made it possible to tune the biocompatibility of the resulting compounds. The wavelengths of the Ir1-Ir3 emission maxima fell in the range of 630-650 nm, the quantum yields reached 17% (Ir1) in a deaerated solution, and sensitivity to molecular oxygen, estimated as the ratio of emission lifetime in deaerated and aerated water solutions, displayed the highest value, 8.2, for Ir1. The obtained complexes featured low toxicity, good water solubility and the absence of a significant effect of biological environment components on the parameters of their emission. Of the studied compounds, Ir1 and Ir2 were chosen for in vitro and in vivo biological experiments to estimate oxygen concentration in cell lines and tumors. These sensors have demonstrated their effectiveness for mapping the distribution of oxygen and for monitoring hypoxia in the biological objects studied.

Two Novel Neutral Cyclometalated Iridium(III) Complexes Based on 10,11,12,13-Tetrahydrodibenzo[a,c]phenazine for Efficient Red Electroluminescence.

Two novel neutral phosphorescent iridium(III) complexes (Ir1 and Ir2) were rationally designed and synthesized with high yields using 10,11,12,13-tetrahydrodibenzo[a,c]phenazine as the main ligand. The two complexes showed bright-red phosphorescence (625 nm for Ir1, and 620 nm for Ir2, in CH2Cl2), high-luminescence quantum efficiency (0.32 for Ir1, and 0.35 for Ir2), obvious solvatochromism and good thermostability. Then, they were used to fabricate high-efficiency red OLEDs via vacuum evaporation; the maximum current efficiency, power efficiency, and external quantum efficiency of the red devices based on Ir1 and Ir2 are 13.47/15.22 cd/A, 10.35/12.26 lm/W, and 10.08/7.48%, respectively.

Fluorescent/Phosphorescent Dual-Emissive Probe for Simultaneous and Independent Sensing of Intracellular Hypochlorite and pH via Time-Resolved Luminescence Imaging

In this work, we present a dual-emissive polymeric probe capable of simultaneous and independent sensing of intracellular hypochlorite and pH. The probe integrates an anthracene–carboxamide-based fluorescent compound with a phosphorescent iridium(III) complex. The fluorescence and phosphorescence spectra are significantly overlapped at 500 to 650 nm, but their lifetimes differ substantially at 14.8 and 1113.6 ns, respectively, thereby allowing for monitoring in different time intervals through time-resolved luminescence analysis. The fluorescence is quenched upon oxidation by hypochlorite, whereas an acidic environment favors protonation of pyridyl groups on the iridium(III) complex, which causes phosphorescence quenching. During hypochlorite sensing, a linear plot of the fluorescence/phosphorescence ratio over hypochlorite concentration was obtained. During pH sensing, the pKa value was calculated to be about 4.6. The utilization of this probe for imaging cellular endogenous hypochlorite and intracellular pH values was demonstrated. The short-lived and long-lived signals were successfully extracted via time-resolved luminescence imaging microscopy, thereby allowing independent, simultaneous, and quantitative analysis of fluorescence and phosphorescence signals and their response toward hypochlorite and pH values. This study offers potential implications for the development of biosensing and bioimaging applications and paves the way for the simultaneous multiplexed detection of physiological and pathological activities within living cells.

Novel Pyrimidine-Based Iridium Complexes with Bulky Charge-Carrier Groups as Dopants for Highly Efficient Green Polymer Light-Emitting Diodes.

Two new pyrimidine-based iridium complexes with triphenylamine and tetraphenylsilane, namely (TPAPr)2IrAcac and (TPSPr)2IrAcac, were fully synthesized and characterized. Both of the targeted iridium complexes exhibit excellent thermal stability and high photoluminescence quantum yields. Compared to (TPAPr)2IrAcac, (TPSPr)2IrAcac achieved its highest PLQY and current efficiency (CE) at higher dopant concentration probably because of its bulky tetraphenylsilane group, which can effectively suppress the concentration quenching. However, according to DFT studies, (TPSPr)2IrAcac shows faster non-radiative transitions due to the presence of more excited-state distortions than (TPAPr)2IrAcac. As a result, Green phosphorescent polymer light-emitting diodes (PLEDs) containing (TPAPr)2IrAcac and (TPSPr)2IrAcac as dopants exhibit exceptional device performance with peak CE values of 38.24 cd A-1 and 36.06 cd A-1, respectively. (TPAPr)2IrAcac exhibited a superior efficiency than (TPSPr)2IrAcac because of its high Фp, low RMSD value, and efficient energy transfer from the host to the guest. More importantly, the PLEDs based on (TPAPr)2IrAcac and (TPSPr)2IrAcac show stable phosphorescent emission with Commission Internationale de L'Eclairage (CIE) coordinates of (0.313, 0.497) and (0.299, 0.483), respectively. This work points out a viable method for creating phosphorescent iridium complexes based on pyrimidine for high-efficiency organic light-emitting diodes (OLEDs).

Rational Molecular Designing of Aggregation-Enhanced Emission (AEE) Active Red-Emitting Iridium(III) Complexes: Effect of Lipophilicity and Nanoparticle Encapsulation on Photodynamic Therapy Efficacy.

Two "aggregation-enhanced emission" (AEE) active cyclometalated phosphorescent iridium(III) complexes, SM2 and SM4, were synthesized to evaluate the influence of lipophilicity on photodynamic therapy efficacy. Compared to SM2, SM4 had a higher logP due to the presence of naphthyl groups. As observed by confocal microscopy, this increased lipophilicity of SM4 significantly enhanced its cellular uptake in breast cancer cells. Both the molecules were found to be noncytotoxic under nonirradiating conditions. However, with light irradiation, SM4 exhibited significant cytotoxicity at a 500 nM dose, whereas SM2 remained noncytotoxic, signifying the influence of lipophilicity on cellular internalization and cytotoxicity. Mechanistically, light-irradiated SM4-treated cancer cells exhibited a significant increase in the intracellular reactive oxygen species (ROS) level. Neutralizing ROS with N-acetylcysteine (NAC) pretreatment partly abolished the cytotoxic ability, indicating ROS as one of the major effectors of cell cytotoxicity. Two nanoparticle (NP) formulations of SM4 were developed to improve the intracellular delivery: a PLGA-based NP and a Soluplus-based micelle. Interestingly, PLGA and Soluplus NP formulations exhibited a 10- and 22-fold increased emission intensity, respectively, compared to SM4. There was also an increase in the excited-state lifetime. Additionally, the Soluplus-based micelles encapsulating SM4 exhibited enhanced cellular uptake and increased cytotoxicity compared to the PLGA NPs encapsulating SM4. Altogether, the current study indicates the importance of rational molecular designing and the significance of a proper delivery vector for improving photodynamic therapy efficacy.

Design and development of an unprecedented phosphorescent bidentate iridium (III) complex exhibiting green electroluminescence

The present study comprises of design, synthesis and characterization of a novel Ir(III) based triplet emitter well supported by theoretical modelling via DFT. The imperative structural conformation of the complex was accomplished through NMR, FTIR and elemental (CHNS) analysis. The molecule was then subjected to photophysical measurements to investigate the various kinds of transitions occurring upon optical excitation. Further, utilizing TRPL measurements, the compound was examined to have an excited state lifetime of 0.06 µs and a photoluminescence quantum yield of 0.18. Affirmative to the results shown by photoluminescence studies, the molecule exhibits stable green electroluminescence at 510 nm at room temperature. For a better understanding of experimental observations, first principles quantum mechanical studies have been performed, aimed at geometry optimization, electronic structures, and luminescence properties of the synthesized Ir(III) complex and participating ligands within the framework of density functional theory (DFT) using the B3LYP functional. The absorption spectra of the complex have been computed using TD-DFT and the emission spectra (phosphorescence) were sketched based on the results obtained from the vibronic analysis, whereby the vibronic contributions to electronic emission were considered using the adiabatic shift (AS) approach as implemented in the Gaussian 09 software package.