Search

Conducting polymer blend of poly ortho-anthranilic acid and poly ortho-phenylene diamine (PANPDA) doped with HCl was synthesized in an aqueous solution using ferric chloride as an oxidizing agent and sodium dodecyl sulfate as a template. This study extends prior research in the field by characterizing the synthesized polymer blend, employing techniques such as ATR-Raman spectroscopy, SEM, and XRD. According to XRD analysis, PANPDA exhibited an orthorhombic crystal structure with a Pnn2 space group, while SEM indicated an average crystallite size (D) of 154.1 nm. Optical properties and laser photoluminescence of PANPDA films were investigated. Geometrical analysis was performed using time-dependent density functional theory (TD-DFT) and optimization via TD-DFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP). ATR-Raman, based on TD-DFT, revealed interactions between monomers leading to polymer blend nanofiber thin films. Within a wavelength range of 190–800 nm, the optical properties of PANPDA were studied. The direct energy gap calculated using TD-DFT was 1.875 eV. The refractive index had a maximum value of 1.93 at 1.63 for the polymer blend thin film. Laser photoluminescence spectra displayed an emission peak at λmax = 621.13 nm in PANPDA films. In the heterojunction Au/(PANPDA)/p-Si/Al, the fill factor (FF) and power conversion efficiency were found to be 41.60 % and 14.61 % at 240 W/cm2, respectively. The investigated optical energy bandgap in the nanofiber blend holds promise for various energy storage and solar cell applications.

Acetate‐bridged binuclear Co(II) and Ni(II) complexes, [Co2(L)(μ‐OAc)(EtOH)] (1) and [Ni2(L)(μ‐OAc)(EtOH)] (2) were synthesized via the reaction of a new bis(salamo)‐like ligand with two different metal(II) acetates. X‐ray single crystal diffraction analyses showed that two metal(II) ions (Co or Ni) occupy two sets of N2O2 cavities, respectively. The acetate group bridges the two metals, and the ethanol oxygen atom participates in the coordination. Furthermore, UV–vis titration experiments clearly indicated that the complexation between H3L and M(II) ions leads to the 1:2 complexes [(L)M2]+ through a highly synergistic process. Bond valence sum (BVS) calculations exhibited that the Co(II) and Ni(II) ions are divalent. Secondly, the ligand H3L highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO‐LUMO) gap analysis and surface electrostatic potential were theoretically analyzed by theoretical calculation (density functional theory), and the reactivity of M(II) ions and the ligand in the complex formation process was demonstrated. Finally, the microscopic properties of the complexes were deeply understood through the calculation of the weak intramolecular interactions and the unstressed regions outside the complexes. [ABSTRACT FROM AUTHOR]

The spectral luminescent properties of dipyrromethenates halogenated with bromine on both ends of the long axis and coordinated using boron fluoride, zinc, or cadmium in neutral ethanol and acidified with hydrochloric acid solutions were studied. The constants of the acid–base equilibrium of the complexes in the proton-donor solvents in the ground and excited states was determined. The mechanisms of complex protonation were discussed, depending on the structure of the compounds. The electronic structures of the neutral and protonated compounds were modeled and analyzed based on the quantum-chemical method. The structures and spectral-luminescence properties were calculated using the SMD model of ethanol solvent using the TD-DFT theory with the B3LYP functional and the composite def2-SVP/def2-TZVP/def2-TZVPP_ECP basis sets, depending on the atomic number of the elements. [ABSTRACT FROM AUTHOR]

In the current exploration, an innovative 3-[(3-Cyano-1,2-dihydro-2-oxopyridin-5-yl) carbonyl]-1-methyl-4-hydroxyquinolin-2(1H)-one (CPCMHQ) structure was synthesized by condensation reaction and prepared as thin films for the first time in a simple, easy, and efficient methodology. Experiments and simulation results were used to investigate the structure and distinctive optical properties for optoelectronic applications. FT-IR spectroscopy was used to perform the vibrational spectral analysis, and the full computed vibrational analysis was made based on the potential energy distribution (PED). The outcome of the potential energy surface (PES) scan confirms that the CPCMHQ molecule has two alternative configurations, with the S1 form being the most stable for minimal energies. Density functional theory (DFT/B3LYP) was used to measure the energies using the 6-311++G (d,p) basis set. Furthermore, electronic absorption spectra in polar and non-polar solvents were considered, and the assignment of the observed bands was addressed using TD-DFT calculations. The optical band gap and other dispersion parameters of the films were determined using optical spectroscopy, which was crucial in the development of photodiode devices. Using the most accessible transitions, the optical band transitions of CPCMHQ were examined, and the direct optical gap was revealed to be 2.30 eV. In addition, the J-V properties of CPCMHQ film-based devices under various illumination indicates that photoresponsivity of CPCMHQ film-based devices increases as the reverse bias is increased, reaching the highest limit at 20 mW/cm2 for incident power. The prepared devices' photoresponsivity demonstrates that they can be used as photodetector devices.

The spectral luminescent properties of dipyrromethenates halogenated with bromine on both ends of the long axis and coordinated using boron fluoride, zinc, or cadmium in neutral ethanol and acidified with hydrochloric acid solutions were studied. The constants of the acid–base equilibrium of the complexes in the proton-donor solvents in the ground and excited states was determined. The mechanisms of complex protonation were discussed, depending on the structure of the compounds. The electronic structures of the neutral and protonated compounds were modeled and analyzed based on the quantum-chemical method. The structures and spectral-luminescence properties were calculated using the SMD model of ethanol solvent using the TD-DFT theory with the B3LYP functional and the composite def2-SVP/def2-TZVP/def2-TZVPP_ECP basis sets, depending on the atomic number of the elements.

Highlights: [•] The electronic descriptors have been used to explain chemical reactivity. [•] The experimental photoluminescence spectrum has been studied. [•] The 1H NMR spectrum has been studied. [•] Theoretical and experimental FT-IR spectra results have been compared. [ABSTRACT FROM AUTHOR]

In this work, detailed vibrational spectral analysis of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (EHCHEDPC) molecule has been carried out using FT-IR spectroscopy and potential energy distribution (PED). Theoretical calculations were performed by ab initio RHF and density functional theory (DFT) method, using 6-31G(d,p) and 6-311+G(d,p) basis sets. The other carried outwork cover: structural, thermodynamic properties, electronic transitions, bonding, multiple interaction, chemical reactivity and hyperpolarizability analysis. The results of the calculation were applied to the simulated spectra of (EHCHEDPC), which show excellent agreement with observed spectra. The vibrational analysis shows red shift in both group, the proton donor (pyrrole N-H) and proton acceptor (C=O of ester) indicating the presence of intermolecular hydrogen bonding. Time dependent density functional theory (TD-DFT) has been used to find electronic excitations and their nature. The results of natural bond orbital (NBOs) analysis show the charges transfer and delocalization in various intra- and intermolecular interactions. The binding energy of intermolecular multiple interactions is calculated to be 12.54 kcal mol(-1) using QTAIM calculation. The electronic descriptors analyses reveal the investigated molecule used as precursor for heterocyclic derivatives synthesis. First hyperpolarizability (β0) has been computed to evaluate non-linear optical (NLO) response., (Copyright © 2014 Elsevier B.V. All rights reserved.)