A new method for the rapid identification of external water types in rainwater pipeline networks using UV-Vis absorption spectroscopy.

Ultraviolet-visible (UV-Vis) absorption spectroscopy, due to its high sensitivity and capability for real-time online monitoring, is one of the most promising tools for the rapid identification of external water in rainwater pipe networks. However, difficulties in obtaining actual samples lead to insufficient real samples, and the complex composition of wastewater can affect the accurate traceability analysis of external water in rainwater pipe networks. In this study, a new method for identifying external water in rainwater pipe networks with a small number of samples is proposed. In this method, the Generative Adversarial Network (GAN) algorithm was initially used to generate spectral data from the absorption spectra of water samples; subsequently, the multiplicative scatter correction (MSC) algorithm was applied to process the UV-Vis absorption spectra of different types of water samples; following this, the Variational Mode Decomposition (VMD) algorithm was employed to decompose and recombine the spectra after MSC; and finally, the long short-term memory (LSTM) algorithm was used to establish the identification model between the recombined spectra and the water source types, and to determine the optimal number of decomposed spectra K. The research results show that when the number of decomposed spectra K is 5, the identification accuracy for different sources of domestic sewage, surface water, and industrial wastewater is the highest, with an overall accuracy of 98.81%. Additionally, the performance of this method was validated by mixed water samples (combinations of rainwater and domestic sewage, rainwater and surface water, and rainwater and industrial wastewater). The results indicate that the accuracy of the proposed method in identifying the source of external water in rainwater reaches 98.99%, with detection time within 10 s. Therefore, the proposed method can become a potential approach for rapid identification and traceability analysis of external water in rainwater pipe networks.

Theoretical Investigation of the Effects of Aldehyde Substitution with Pyran Groups in D-π-A Dye on Performance of DSSCs.

This work investigated the substitution of the aldehyde with a pyran functional group in D-π-aldehyde dye to improve cell performance. This strategy was suggested by recent work that synthesized D-π-aldehyde dye, which achieved a maximum absorption wavelength that was only slightly off the threshold for an ideal sensitizer. Therefore, DFT and TD-DFT were used to investigate the effect of different pyran substituents to replace the aldehyde group. The pyran groups reduced the dye energy gap better than other known anchoring groups. The proposed dyes showed facile intermolecular charge transfer through the localization of HOMO and LUMO orbitals on the donor and acceptor parts, which promoted orbital overlap with the TiO2 surface. The studied dyes have HOMO and LOMO energy levels that could regenerate electrons from redox potential electrodes and inject electrons into the TiO2 conduction band. The lone pairs of oxygen atoms in pyran components act as nucleophile centers, facilitating adsorption on the TiO2 surface through their electrophile atoms. Pyrans increased the efficacy of dye sensitizers by extending their absorbance range and causing the maximum peak to redshift deeper into the visible region. The effects of the pyran groups on photovoltaic properties such as light harvesting efficiency (LHE), free energy change of electron injection, and dye regeneration were investigated and discussed. The adsorption behaviors of the proposed dyes on the TiO2 (1 1 0) surface were investigated by means of Monte Carlo simulations. The calculated adsorption energies indicates that pyran fragments, compared to the aldehyde in the main dye, had a greater ability to induce the adsorption onto the TiO2 substrate.

Nitric and nitrous acid formation in plasma-treated water: Decisive role of nitrogen oxides (NOx=1-3).

Nitrogen fixation using low-temperature plasma, particularly in relation to plasma-treated water (PTW) and its chemical and physical properties, has received a renewed research focus. Dissolving highly concentrated nitrogen oxides (NOx = 1-3) generated by air discharge into water results in the formation of two aqueous oxiacids (nitrous and nitric acids; HNOy = 2,3) and their conjugates (nitrate and nitrite ions; NOy-). Nonlinear formation of these species in PTW with respect to plasma conditions has been observed; however, the significance of the time-varying NOx on this nonlinearity has not yet been thoroughly investigated. Here, we demonstrate real-time observations of HNOy/NOy- as well as NOx production in a surface dielectric barrier discharge reactor containing distilled water. Synchronized two optical absorption spectroscopy systems were employed to simultaneously measure gas-phase NOx and liquid-phase HNOy/NOy- in the plasma reactor operated under different oxygen contents of 5, 20, and 50%. Our results showed that reducing the oxygen content in the reactor accelerated the chemical transition from O3 and NO3 to NO1,2, leading to a predominance of nitrite in PTW. Specifically, the NO3-rich period was extended with increasing O2 content, resulting in the production of nitrate-dominant PTW at low pH levels. Our findings highlight the potential for the selective generation of HNOy/NOy- in PTW through the active and passive control of NOx in a plasma reactor. The direct, real-time observation of NOx-HNOy/NOy- conversion presented here has potential for improving the control and optimization of PTW, thereby enhancing its applicability.

Comprehensive Review of Synthesis, Optical Properties and Applications of Heteroarylphosphonates and Their Derivatives.

This review focuses on optical properties of compounds in which at least one phosphonate group is directly attached to a heteroaromatic ring. Additionally, the synthesis and other applications of these compounds are addressed in this work. The influence of the phosphonate substituent on the properties of the described compounds is discussed and compared with other non-phosphorus substituents, with particular attention given to photophysical properties, such as UV-Vis absorption and emission, fluorescence quantum yield and fluorescence lifetime. Considering the presence of heteroatom, the collected material was divided into two parts, and a review of the literature of the last thirty years on heteroaryl phosphonates containing sulfur and nitrogen atoms in the aromatic ring was conducted.

The Effect of Conjugated Nitrile Structures as Acceptor Moieties on the Photovoltaic Properties of Dye-Sensitized Solar Cells: DFT and TD-DFT Investigation.

A major challenge in improving the overall efficiency of dye-sensitized solar cells is improving the optoelectronic properties of small molecule acceptors. This work primarily investigated the effects of conjugation in nitriles incorporated as acceptor moieties into a newly designed series of D-A-A dyes. Density functional theory was employed to specifically study how single-double and single-triple conjugation in nitriles alters the optical and electronic properties of these dyes. The Cy-4c dye with a highly conjugated nitrile unit attained the smallest band gap (1.80 eV), even smaller than that of the strong cyanacrylic anchor group (2.07 eV). The dyes lacking conjugation in nitrile groups did not contribute to the LUMO, while LUMOs extended from donors to conjugated nitrile components, facilitating intramolecular charge transfer and causing a strong bind to the film surface. Density of state analysis revealed a considerable impact of conjugated nitrile on the electronic properties of dyes through an effective contribution in the LUMO, exceeding the role of the well-known strong 2,1,3-benzothiadiazole acceptor unit. The excited state properties and the absorption spectra were investigated using time-dependent density functional theory (TD-DFT). Conjugation in the nitrile unit caused the absorption band to broaden, strengthen, and shift toward the near-infrared region. The proposed dyes also showed optimum photovoltaic properties; all dyes possess high light-harvesting efficiency (LHE) values, specifically 96% for the dyes Cy-3b and Cy-4c, which had the most conjugated nitrile moieties. The dyes with higher degrees of conjugation had longer excitation lifetime values, which promote charge transfer by causing steady charge recombination at the interface. These findings may provide new insights into the structure of conjugated nitriles and their function as acceptor moieties in DSSCS, which may lead to the development of extremely effective photosensitizers for solar cells.

Synthesis, characterisation, and in vitro antiparasitic activity of new flavanoidal tetrazinan-6'-ones and their binding study with calf thymus DNA using molecular modelling and spectroscopic techniques.

With the developing resistance to traditional antiparasitic medications, the purpose of this study was to efficiently develop a series of six noble flavanoidal tetrazinane-6'-one derivatives by a one-pot reaction pathway. FT-IR, 1HNMR, 13CNMR, and Mass spectra were employed for the structural elucidation of the synthesized compounds (7-12). Clinostomum complanatum, a parasite infection model that has been well-established, demonstrated that all the synthesized compounds are potent antiparasitic agents. DNA is the main target for various medicinal compounds. As a result, thestudy of how small molecules attach to DNA has received a lot of attention. In the present study, we have performed various biophysical techniques to determine the mode of binding of synthesized compounds (7-12) with calf thymus DNA (ct-DNA). It was observed from the UV-visible absorbance and fluorescence spectra that all synthesized compounds (7-12) form complexes with the ct-DNA. The value of binding constant (Kb) was obtained to be in the range of 4.36---24.50 × 103 M - 1 at 298 K. Competitive displacement assay with ethidium bromide (EB), CD spectral analysis, viscosity measurements, and in silico molecular docking confirmed that ligands (7-12) incorporate with ct-DNA through groove binding only. Molecular docking studies were performed for all synthesized compounds with the calf thymus DNA and it was found that all the newly synthesized compounds strongly bind with the chain B of DNA in the minor groove with the value of binding energy in the range of -8.54 to -9.04 kcal per mole and several hydrogen bonding interactions.

Phase Composition of HiVac-VPE Lithium Niobate Optical Waveguides Identified by Spectroscopic Investigations.

High-index contrast lithium niobate waveguides, fabricated by the High Vacuum Vapor-phase Proton Exchange (HiVac-VPE) technique, are very promising for increasing both the optical nonlinear and electro-optical efficiencies of photonic integrated devices. So as to play this role effectively, it is mandatory to know the crystallographic phase composition of waveguides and the position of protonated layers for appropriate tailoring and optimization based on the intended applications. In addition, the estimation of structural disorder and electro-optical properties of the waveguides are also of high interest. Benefiting from Raman spectroscopy, IR reflection, IR absorption, and UV-VIS absorption, the HxLi1-xNbO3 phase compositions, as well as the structural disorder in waveguides, were determined. Based on experimental data on the shift of the fundamental absorption edge, we have quantitatively estimated the electro-optic coefficient r13 in as-exchanged waveguides. The electro-optical properties of the waveguides have been found to be depending on the phase composition. The obtained results allow for reconsidering the proton exchange fabricating process of photonic nonlinear devices and electro-optic modulators based on high-index contrast channel waveguides on the LiNbO3 platform.

Introducing hafnium to atomically small- and medium-sized tin clusters (HfSnn0/-/2- (n = 4-17)): A computational investigation of geometrical and growth behavior, spectral properties, electronic configuration and thermochemistry.

The global and local minimum configurations of single Hf atom doped Sn clusters are conducted via density function theory (DFT) combined with artificial bee colony algorithm (ABCluster). Furthermore, DFT method is also used to systematically investigate on their structural growth evolution, spectral and electronic information, thermochemical properties following the size of tin clusters doped Hf atom. Structurally, the ground-state geometries of neutral, anion and di-anion are discovered that, from n = 4, the number of Sn atoms in cluster, HfSnn0/-/2- adsorb additional Sn atom on the prior architecture one by one until forming n = 17 for HfSnn-10/-, as well as forming n = 16 for HfSnn-12-. And for the HfSn110/- and HfSn102- as beginning the species veritably develop sealed architectures. The strongest vibrational modes of sealed nanoclusters are stretching modes of Hf atom with infrared actives and breathing modes of the Sn cage framework with Raman actives, respectively. The natural population analysis (NPA) elucidates the stronger relationship between the Hf atoms and the tin frameworks in sealed clusters than that in unsealed clusters. The results of thermochemical properties, molecular orbital shell (MOs), adaptive natural density partitioning (AdNDP) and ultraviolet visible absorption spectrum (UV-Vis) indicate that, the HfSn16 with high symmetry of Td exhibits thermochemical stability and optoelectronic properties, which is utilized potentially as zero-dimensional unit of self-assembling fluorescent nanomaterials.

Three novel polysulfide-based conjugated polymers and characterization of their optoelectronic properties.

The aim of this study was to investigate the effect of side chain size on the optical and charge transport properties of thin films prepared from novel conjugated polysulfide-based polymers. Three polymers, labeled P1, P2, and P3, were derived from polysulfide derivatives and had different arylene groups (5,5'- biphenylene, 4,4'-biphenylene, and 2,6-pyridylene). Optical analysis was performed using photoluminescence (PL) and UV-visible absorption spectroscopy, revealing an energy band gap of 2.41-3.02 eV; P1 emitted yellow, P2 blue-green, and P3 green. Cyclic voltammetry measurements of the electrochemical band gap and HOMO and LUMO energy levels revealed that the polymer exhibited p-type semiconductor activity; the electrical properties of diodes based on the ITO/polysulfide derivative/Al structure were explored through analysis of current-voltage characteristics. The current space charge limitation (SCLC) mechanism was used to model the behavior of these diodes; the P2 thin film layer exhibited higher mobility than the other layers. The relationship between the geometry of the polymer thin films and their optical and electrical properties was thoroughly investigated.

Electron transfer-mediated synergistic nonlinear optical response in the Agn@C18 (n = 4-6) complexes: A DFT study on the electronic structures and optical characteristics.

Seeking highly efficient and stable non-linear optical (NLO) materials is crucial yet challenging, given their promising applications in laser diodes and photovoltaics. In this study, we employ the excess electron and charge transfer strategies to theoretically design three novel complexes, namely Agn@C18 (n = 4-6), by adsorbing silver clusters onto the cyclo[18]carbon ring (C18). Our aim is to investigate the NLO characteristics of these complexes using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The results reveal that the adsorption of Ag clusters onto C18 leads to a decrease in excitation energy and an increase in dipole moment and oscillator strengths, thereby significantly enhancing the hyperpolarizability of the complexes. Strikingly, among all these complexes, Ag6@C18 exhibits the highest first hyperpolarizability value of approximately 109496.2620 au calculated at the B3LYP/cc-PVDZ-pp level of theory, which is about 1.3 × 106 times higher than that of pure C18. This finding validates the effectiveness of the proposed strategies in enhancing the NLO response of the species. Moreover, the calculated UV-Vis absorption spectrum demonstrates that the Agn@C18 complexes with excess electrons exhibit absorption at longer wavelengths (ranging from 385 to 731 nm) compared to C18. In addition, the stability, chemical bonding, and charge transfer characteristics of the Agn@C18 (n = 4-6) complexes were also discussed. These findings highlight the potential of these complexes for the development of highly efficient NLO devices.

Correlating the Photovoltaic Performance and Stability of the All-Small-Molecule Organic Solar Cells to Their Intermixed Phases Determined by Concentration-Dependent Ultraviolet-Visible Absorption Spectroscopy.

In addition to the donor-acceptor nano phases, the intermixed phase within the organic blends is crucial for the photovoltaic performance and stability of the bulk-heterojunction organic solar cells (OSCs). Here, the intermixed phase of a representative M-PhS:BTP-eC9 all-small-molecule organic solar cell was investigated by a concentration-dependent ultraviolet-visible (UV-vis) absorption spectroscopy method, where a shift of the absorption maximum wavelength was measured for the acceptor component with the increase of the acceptor concentration. The blend ratios of the acceptor to the donor in the intermixed phase, corresponding to the critical concentration for the formation of the acceptor nanophase (CAP), were determined to be 0.35, 0.20, and 0.15 for the as-cast, thermal annealing (TA), and the combined TA and solvent vapor annealing films. These results indicated that M-PhS and BTP-eC9 are kinetically well intermixed during spin coating, whereas TA and the following solvent annealing promote the crystallization of BTP-eC9 molecules out of the intermixed phase. The photovoltaic performance of the M-PhS:BTP-eC9 cells with different blend ratios was investigated. The formation of the BTP-eC9 nano phase in the blend film leads to stable VOC and fast increased JSC, which can be understood by the reduction of bimolecular charge recombination and the formation of electron transporting pathways within the photoactive layer. Similarly, the critical concentration for the formation of the donor phase was estimated to be 0.15 by measuring the stabilized VOC and increased JSC values of the cells with different donor blending ratios. More importantly, after a fast "burn-in" thermal degradation, the M-PhS:BTP-eC9 cell showed excellent thermal stability aging at 85 °C for over 1128 h, which is in good accordance with the unchanged intermixed phases measured by the UV-vis spectra of the annealed films. The current work demonstrates the feasibility of the spectroscopy method to investigate the intermixed phases for organic bulk-heterojunction solar cells and proves that all-small-molecule solar cells can be intrinsically very stable.

Quantification of peracetic acid (PAA) in the H2O2 + acetic acid reaction by the wavelength shift analysis in near-UV/visible absorption region.

In our study, we present an innovative method for the analysis and real-time monitoring of peracetic acid (PAA) formation within the near-UV/Vis (visible) wavelength region. PAA's absorption spectrum, influenced by its presence in a complex quaternary equilibrium mixture with hydrogen peroxide (H2O2), acetic acid, and water, lacks discernible peaks. This inherent complexity challenges conventional analytical techniques like Beer's law, which rely on absorption intensity as a foundation. To address this challenge, we introduce a novel approach that centers on the analysis of blue shifts in absorption wavelengths, particularly at an absorbance of 0.8 a.u. This method significantly enhances the precision of calibration curves for both diluted PAA and H2O2, unveiling an exponential correlation between wavelength and the logarithm of concentration for both components. Significantly, our approach allows for real-time and accurate measurements, especially during the dynamic PAA formation reaction. Our results exhibit excellent agreement with data obtained from Fourier-transform infrared (FT-IR) spectroscopy, validating the reliability of our method. It's noteworthy that under stable PAA concentration conditions (after 12 h of solution interaction), both traditional absorption method and our approach closely align with the FT-IR method. However, in dynamic scenarios (0-12 h), the absorption method exhibits higher error rates compared to our approach. Additionally, the increased concentration of a catalyst, sulfuric acid (H2SO4), significantly reduces the errors in both methods, a finding that warrants further exploration. In summary, our study not only advances our understanding of PAA and its spectral behavior but also introduces innovative and precise methods for determining PAA concentration in complex solutions. These advancements hold the potential to revolutionize the field of chemical analysis and spectroscopy.

Discovery of ultra-weakly coupled ß-carotene J-aggregates by machine learning.

Carotenoid aggregates are omnipresent in natural world and can be synthesized in hydrophilic environments. Despite different types of carotenoid aggregates have been reported hitherto, the way to predict the formation of carotenoid aggregates, i.e. H- or J-aggregates, is still challenging. Here, for the first time, we established machine learning models that can predict the formation behavior of carotenoid aggregates. The models are trained based on a database containing different types of carotenoid aggregates reported in the literatures. With the help of these machine learning models, we found a series of unknown types of ß-carotene J-aggregates. These novel aggregates are ultra-weakly coupled and have absorption bands up to 700 nm, different from all the carotenoid aggregates reported previously. Our work demonstrates that the machine learning is a powerful tool to predict the formation behavior of carotenoid aggregates and can further lead into the discovery of new carotenoid aggregates for different applications.

Evidence of direct interaction between cisplatin and the caspase-cleaved prostate apoptosis response-4 tumor suppressor.

Prostate apoptosis response-4 (Par-4) tumor suppressor protein has gained attention as a potential therapeutic target owing to its unique ability to selectively induce apoptosis in cancer cells, sensitize them to chemotherapy and radiotherapy, and mitigate drug resistance. It has recently been reported that Par-4 interacts synergistically with cisplatin, a widely used anticancer drug. However, the mechanistic details underlying this relationship remain elusive. In this investigation, we employed an array of biophysical techniques, including circular dichroism spectroscopy, dynamic light scattering, and UV-vis absorption spectroscopy, to characterize the interaction between the active caspase-cleaved Par-4 (cl-Par-4) fragment and cisplatin. Additionally, elemental analysis was conducted to quantitatively assess the binding of cisplatin to the protein, utilizing inductively coupled plasma-optical emission spectroscopy and atomic absorption spectroscopy. Our findings provide evidence of direct interaction between cl-Par-4 and cisplatin, and reveal a binding stoichiometry of 1:1. This result provides insights that could be useful in enhancing the efficacy of cisplatin-based and tumor suppressor-based cancer therapies.

Investigating the effect of pH on the interaction of cypermethrin with human serum albumin: Insights from spectroscopic and molecular dynamics simulation studies.

To efficiently combat the negative consequences of the utilization of pesticides and hazardous substances with biomolecules, it is crucial to comprehend the features of the corresponding compounds. In this study, interactions between cypermethrin (CYP) and HSA at neutral and acidic pH were investigated using a set of spectroscopic and computational tools, such as UV/VIS's absorption spectroscopy, fluorescence, Fourier-transform infrared (FTIR) spectroscopy, molecular docking, and molecular dynamics. Furthermore, the effect of CYP on the HSA thermal stability was investigated. The increase in the CYP concentration at acidic and neutral pH resulted in static HSA fluorescence quenching. In the interaction between HSA and CYP at both pH, increasing the temperature led to a decrease in the Stern-Volmer quenching constant and the binding constant. We also revealed that with increasing CYP concentration, the melting temperature of HSA increases at both pH values.

Electric field effect on [Formula: see text] clusters for applications in MOSFETs and DSSCs: a DFT study.

CONTEXT: The structural, electronic, non-linear optical (NLO) and spectral properties of [Formula: see text] clusters with [Formula: see text] have been studied under the influence of an external electric field using density functional theory (DFT). The effect of variation in the Hf:Ti ratio on different properties of clusters is investigated. The motivation to study [Formula: see text] clusters lies in the fact that HfTiO thin films have wide applications in various optoelectronic and photovoltaic devices. So, it will be interesting to study the effect of electric field on [Formula: see text] clusters with the variation in the number of Hf, Ti and O atoms. It is observed that out of all the clusters, [Formula: see text] and [Formula: see text] are the most stable clusters with high values of binding energy and HOMO-LUMO gap. The application of an external electric field on these most stable clusters distorts their geometry and their HOMO-LUMO gap decreases, dipole moment and polarizability increases as the electric field is increased from 0 a.u. to 340 x[Formula: see text] a.u. The applied electric field increases the polar character of clusters due to electron cloud deformation and hence, increases the reactivity of the clusters, thus making these clusters suitable for electrocatalytic reactions. The electric field controlled high values of dielectric constant makes these clusters suitable to be used in the oxide layer of metal oxide semiconductor field effect transistors (MOSFETs) with better capacitance. Under the effect of an electric field, the absorption peaks of UV-VIS spectra gets red-shifted. Due to the tuning of absorption spectra from ultraviolet to visible region, [Formula: see text] clusters can be thought of as a good replacement for [Formula: see text] in dye-sensitized solar cells (DSSCs). METHODS: The computational study of [Formula: see text] clusters has been performed using DFT. For the ground state of [Formula: see text] clusters, the optimization and frequency calculations have been performed using hybrid B3LYP (Becke three-parameter exchange functional combined with Lee, Yang and Parr correlation functional) functional with LANL2DZ (Los Alamos National Laboratory effective core potentials with Double Zeta atomic set) basis set under hybrid-GGA (generalized gradient approximation). Optimization and frequency calculations have been performed in each case. The excited state calculations have been carried out within time-dependent DFT formalism for a total of 50 excited states. The computational chemistry software package Gaussian 16 along with its graphical interface Gaussview have been employed for the current study of [Formula: see text] clusters.

The Study of the Effect of Dimethylsulfoxide (or Diethylsulfoxide) on Quinine Sulfate-DNA Binding by UV-Vis and Steady-State Fluorescence Spectroscopies.

The effect of dimethylsulfoxide (DMSO) and diethylsulfoxide (DESO) on binding between quinine sulfate (QS) and DNA was studied by virtue of UV-Vis absorption, steady-state fluorescence spectroscopies, and fluorescence polarization measurements. The binding constant was determined at three different temperatures and the values of standard Gibbs energy change, enthalpy and entropy of binding were determined. The mechanism of binding and the effect of sulfoxides on this process was revealed. The values of binding constant, fluorescence polarization and iodide quenching studies confirmed that the main binding mode in QS-DNA system is groove binding. Addition of sulfoxides does not change the binding mechanism. Moreover, with addition of sulfoxides binding constant increases due to the removal of water molecules from DNA grooves making them more available for QS molecules. To explain the effect of DMSO and DESO on QS-DNA binding the photophysical properties of QS in aqueous solutions of DMSO and DESO were also studied. On the basis of quantum yield of QS in water, DMSO and DESO the types of intermolecular interactions were discussed. The obtained results show that quantum yield of QS in sulfoxides is lower compared with that in water and aqueous solution of 0.1 M H2SO4. QS forms ground state complexes with both DMSO and DESO that are stronger fluorophores compared with free QS molecules.

Novel Fluorescent Tetrahedral Zinc (II) Complexes Derived from 4-Phenyl-1-octyl-1H-imidazole Fused with Aryl-9H-Carbazole and Triarylamine Donor Units: Synthesis, Crystal Structures, and Photophysical Properties.

We present here the design, synthesis, and photophysical properties of two novel fluorescent zinc (II) complexes, ZnCl2(ImL1)2 and ZnCl2(ImL2)2, containing 4-(1-octyl-1H-imidazol-4-yl)-N,N-diphenyl-[1,1-biphenyl]-4-yl)-4-amine ImL1 and 9-(4-(1-octyl-1H-imidazol-4-yl)-[1,1-biphenyl]-4-yl)-9H-carbazole ImL2 ligands. The newly synthesized free ligands and their zinc (II) complexes were characterized using several spectroscopic techniques; their structures were identified by single-crystal X-ray diffraction; and their photophysical properties have been studied in the context of their chemical structure. The ZnCl2(ImL1)2 and ZnCl2(ImL2)2 complexes showed good thermal stability at 341 °C and 365 °C, respectively. Photophysical properties, including UV-Vis absorption spectra in ethanol solution and photoluminescence (PL) in both solid state and ethanol solution, were determined. UV-Vis adsorption data indicated that both free ligands had similar UV-Vis absorption properties, while their Zn (II) complexes had distinctive absorption characteristics. The fluorescence spectra show that both ligands and their corresponding Zn (II) complexes emit violet to cyan luminescence in the solid state at room temperature, while in ethanol solution at the same temperature, they exhibit efficient photoluminescence properties in the UV-A emission spectral region. Because of these photophysical properties, the synthesized ligands and their cognate Zn (II) complexes can be used as scaffolds for the potential development of optoelectronic materials.

A Review: Blue Fluorescent Zinc (II) Complexes for OLEDs-A Last Five-Year Recap.

Blue emissions in organic light-emitting diodes (OLEDs) are essential for their application in solid-state lighting and full-colour flat panel displays. On the other hand, high-power blue emitters are still uncommon, especially those that can achieve the Commission Internationale de l'Eclairage (CIE, X, Y) coordinates of (0.14, 0.08) in the National Television System Committee (NTSC) blue standard and have high external quantum efficiencies (EQE) of more than 5% because their molecular design presents an enormous challenge. Therefore, creating effective, stable, pure, and deep blue fluorescent materials is vital. Here, it is addressed how useful blue fluorescent Zn (II) complexes are for making organic light-emitting diodes (OLEDs). Utilizing Zn (II) complexes is appealing because of their favourable luminous characteristics, acceptance and mobility, and affordability. This mini-review article aims to provide an overview of Zn (II) complexes that emit blue fluorescent light and have been reported since 2018, while highlighting the unique qualities that make them appropriate OLED materials.

Effect of Solvent Polarity on the Spectral Characteristics of 5,10,15,20-Tetrakis(p-hydroxyphenyl)porphyrin.

The electronic absorption and vibrational spectra of deprotonated 5,10,15,20-tetrakis(p-hydroxyphenyl)porphyrin (THPP) are studied as a function of solvent polarity in H2O-DMF, H2O-acetone, H2O-methanol, and DMF-acetone mixtures. The maximum absorption wavelength (λmax) of the lowest energy electronic absorption band of deprotonated THPP shows an unusual solvatochromism-a bathochromic followed by a hypsochromic shift with reduced polarity. According to the correlation analysis, both specific interactions (H-bonds) and nonspecific interactions affect the spectral changes of this porphyrin. Furthermore, the solvent polarity scale ET(30) can explain both shifts very well. At higher polarity (ET(30) > 48), THPP exists as a hyperporphyrin. The ET(30) is linear with λmax and a decrease in solvent polarity is accompanied by a bathochromic shift of λmax. These results can be rationalized in terms of the cooperative effects of H-bonds and nonspecific interactions on the spectra of hyperporphyrin. At relatively low polarity (45.5 < ET(30) < 48), hyperporphyrin gradually becomes Na2P as ET(30) reaches the critical value of 45.5. The spectrum of the hyperporphyrin turns into the three-band spectrum of the metalloporphyrin, which is accompanied by a hypsochromic shift of λmax.