An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:msup><mml:mrow><mml:mtext>G</mml:mtext></mml:mrow><mml:mrow><mml:mi>*</mml:mi><mml:mi>*</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mml:mrow><mml:msup><mml:mrow><mml:mtext>G</mml:mtext></mml:mrow><mml:mrow><mml:mi>*</mml:mi><mml:mi>*</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M3"><mml:mrow><mml:msup><mml:mrow><mml:mtext>G</mml:mtext></mml:mrow><mml:mrow><mml:mi>*</mml:mi><mml:mi>*</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.
In this report, we illustrate a simple, easy, and low-temperature growth of Ag/Ag2O3/ZnO composite nanorods with high purity and crystallinity. The composite nanorods were structurally characterized by field emission scanning electron microscopy, X-ray powder diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy which confirmed that synthesized product have rod-like morphology having an average cross section of approximately 300 nm. Nanorods are made of silver, silver oxide, and zinc oxide and are optically active having absorption band at 375 nm. The composite nanorods exhibited high sensitivity (1.5823 μA.cm-2.mM-1) and lower limit of detection (0.5 μM) when applied for the recognition of phenyl hydrazine utilizing I-V technique. Thus, Ag/Ag2O3/ZnO composite nanorods can be utilized as a redox mediator for the development of highly proficient phenyl hydrazine sensor.
Straw-sheaf-like CuO nanostructures were fruitfully synthesized using a chemical precipitation approach for the photocatalytic degradation assessment of tartrazine. Phase identification, composition, and morphological outlook of prepared CuO nanostructures were established by X-ray diffraction and scanning electron microscopy analysis. The photocatalytic performance of the synthesized CuO nanostructures was appraised in the presence of visible light and the possible intermediates formed during the photocatalytic degradation were analyzed by gas chromatography-mass spectrometry. A suitable degradation pathway has also been proposed.
The fabricated choline-biosensor exhibits excellent specific and selective recognition for selected biological molecules coexisting with interferents in a buffer system at low potential.
This review aimed to provide a trend and evolution on the methods of conducting terpolymer synthesis and its applications for the first time in the open literature. Lots of attention was on homopolymer and copolymer in the onset of research on conducting polymers, but quest for improved optical, electrochemical, and conductive properties borne research in conducting terpolymerization. It comes with advantages of mass production of the polymeric film but has its limitation in film thickness control and its low conductivity. Lately, conducting polymer synthesis research over the years has evolved and electrochemical methods have been the favorite method of synthesis as it offers improved properties for the polymeric film. Terpolymers, over the years have been applied for various applications in electrochemical bio-sensing, corrosion inhibitors and polymeric solar cells. However, there is still need for enlarge scope of terpolymer synthesis to involve polymerization of carboxylic acid monomers, incorporation of biopolymers, as most reported conducting terpolymers over the years have been largely based on aniline and its hybrid monomers. Also, it is recommended that pursuit of conducting terpolymers as a nonenzymatic electrochemical and biosensors should be intensified and given increased attention.
Ce2O3 nanoparticle decorated CNT nanocomposites (Ce2O3.CNT NCs) were prepared by a wet-chemical method in basic medium. The Ce2O3.CNT NCs were examined using FTIR, UV/Vis, Field-Emission Scanning Electron Microscopy (FESEM), X-ray electron dispersive spectroscopy (XEDS), X-ray photoelectron spectroscopy (XPS), and powder X-ray diffraction (XRD). A selective 2-nitrophenol (2-NP) sensor was developed by fabricating a thin-layer of NCs onto a flat glassy carbon electrode (GCE, surface area = 0.0316 cm2). Higher sensitivity including linear dynamic range (LDR), long-term stability, and enhanced electrochemical performances towards 2-NP were achieved by a reliable current-voltage (I-V) method. The calibration curve was found linear (R2 = 0.9030) over a wide range of 2-NP concentration (100 pM ~ 100.0 mM). Limit of detection (LOD) and sensor sensitivity were calculated based on noise to signal ratio (~3N/S) as 60 ± 0.02 pM and 1.6×10-3 μAμM-1cm-2 respectively. The Ce2O3.CNT NCs synthesized by a wet-chemical process is an excellent way of establishing nanomaterial decorated carbon materials for chemical sensor development in favor of detecting hazardous compounds in health-care and environmental fields at broad-scales. Finally, the efficiency of the proposed chemical sensors can be applied and utilized in effectively for the selective detection of toxic 2-NP component in environmental real samples with acceptable and reasonable results.
New Schiff bases derived from 2-aminopyridene and 2-aminopyrazine have been synthesized. The UV-Visible spectra of the compounds have been investigated in acetonitrile and toluene. The compounds were in tautomeric equilibrium (enol-imine O- H...N, keto-amine O...H-N forms) in polar and nonpolar solvents. For some derivatives the keto-amine form was observed in both toluene and acetonitrile. 1H-NMR and IR results showed that all Schiff bases studied favor the enol-imine form over the keto form in a weakly polar solvent such as deuterochloroform.
