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In this study, firstly, a new phthalonitrile derivative was synthesized from the reaction of caffeic acid with phthalonitrile. Then, metal phthalocyanine complexes were obtained from the reaction of this phthalonitrile derivative with metal salts. Compounds were characterized by UV, NMR, IR and Mass spectroscopy methods. In addition, the fluorescen...
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... that are the electron donor. LUMO is the lowest energy orbital that can accept electrons. The HOMO and LUMO value of Zn-Pc were calculated − 5.60 eV and − 3.57 eV in Fig. 4 a, respectively. The energy value of Co-Pc was calculated − 5.63 eV and − 3.42 eV in Fig. 5 a, respectively. The parameters of Cu-Pc were calculated − 5.64 eV and − 3.48 eV (Fig. 6). The bandgap is calculated close to each other in both basic sets. The HOMO-LUMO energy gap obtained around 2.03-2.21 eV and indicates that the molecule is softer, more reactive, and more polarizable ( Maidur et al. 2017). ...
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... When the power conversion effect obtained in the study is compared with the literature, it is seen that a better efficiency is obtained (Amitha et al. 2019;Güngördü Solğun, Horoz, and Ağırtas 2018). In literature studies, many dye-sensitized solar cells give photovoltaic measurements related to phthalocyanine complexes (Güngördü Solğun et al. 2021). It shows that the yields are not at the desired level without any doping. ...
Recently, phthalocyanines with carboxyl group have attracted attention for dye-sensitive solar cells. For this purpose, the caffeic acid unit was first reacted with phthalonitrile. Phthalocyanine complexes bearing carboxyl groups were obtained by reacting the synthesized phthalonitrile compound with different metal salts. The structures of the synthesized compounds were characterized using nükleer manyetik rezonans (NMR), UV-VIS Spektrofotometre(UV-Vis), Fourier-transform infrared spectroscopy (FTIR) and Mass spectroscopy (MS) methods. Fluorescence and aggregation properties were investigated. The efficiencies (%η) of dye-sensitized solar cells are obtained by measurements of voltage (V) curves-current density (J). In this study, phthalocyanine compounds carrying carboxyl groups were used. Photovoltaic values were measured again by adding silver nanoparticles to the same compounds. It was observed that the power conversion efficiencies increased much more when the same compounds were doped with silver nanoparticles (AgNPs). This shows that the efficacy of phthalocyanine compounds for dye-sensitized solar cells can be significantly improved by AgNP doping. Power conversion efficiency was measured as 1.92, 2.11, and 2.20 for compounds 4,5 and 6, respectively, without doping to phthalocyanine compounds. Doping with silver nanoparticles showed an increase of 58%, 59%, and 56% for the same compounds, respectively. This shows that the power conversion effect of phthalocyanines can be made more efficiently with AgNPs doping.
... 4.6. NBO analysis NBO analysis is an efficient method for understanding electron transfer between Lewis (donor (i)) and non-Lewis (acceptor (j)) orbitals [65]. The stabilization energy (E (2) ), which is a measure of electron transfer by NBO analysis, is estimated by the following equation: ...
Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important to determine the photovoltaic properties of the compounds that are thought to be suitable for these energy sources. Here, 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) and 1,1,2,3,4,5-Hexaphenyl-1H-germole (HPG) compounds that are thought to have excellent photovoltaic properties, electronic and charge transport properties were investigated experimentally and theoretically. The total energies, absorption spectra, Fermi energy (Efl) and work function (φ), maximum open circuit voltage (VOC), reorganization energies (λe and λh), frontier molecular orbital (HOMO and LUMO), the ionization potentials (IPs) and electron affinities (EAs), effective transfer integrals (Ve and Vh), charge transfer rates (We and Wh), molecular electrostatic potential (MEP) surface analysis and Natural Bond Orbital (NBO) analysis were determined and the suitability of the results for photovoltaic solar cell devices was interpreted in detail. The absorbance spectra of the HPS and HPG were experimentally examined and compared to the theoretical results. It can be concluded that HPS and HPG would contribute to the application areas of more effective solar cells with determined properties.
The use of silver nanoparticles (AgNPs) produced from sustainable resources to improve photovoltaic properties of dye-sensitized solar cells is gaining interest due to the growing demand for clean and green energy sources. In this study, leaf (HY) and flower (HC) extracts of Golden Grass (Helichrysum italicum) were used to produce AgNPs with a low cost and easy method. The enhancement in power conversion efficiency by adding AgNPs phthalocyanine produced from biomaterials was investigated. The formation of AgNPs is indicated by a strong surface plasmon resonance (SPR) at 441 nm for HY-AgNPs and 448 nm for HC-AgNPs. Spherical AgNPs were formed with an estimated diameter of 22.59 ± 0.71 nm for HY-AgNPs and 21.06 ± 0.95 nm for HC-AgNs, both with a face center cubic crystal structure. On the other hand, the zinc phthalocyanine complex designed for dye-sensitized solar cells was synthesized and characterized. At the same time, the aggregation and fluorescence properties of zinc phthalocyanine were investigated. The photovoltaic properties of the phthalocyanine compound used in the study were examined without and with silver nanoparticle additives. With this doping, the power conversion efficiency percentage increased from 2.32 to 3.41 for HY-AgNPs and from 2.32 to 2.92 for HC-AgNPs. Evaluation of the results reveals that the phthalocyanine compound gains more efficient photovoltaic properties with the doping of AgNPs for dye-sensitized solar cells.
Many distinct amino acid and aromatic amine-derived transition metal complexes are used as physiologically active compounds. A few Cobalt (II) complexes have been synthesized by reacting cobalt (II) chloride with 1, 8-diaminonapthalene-based tetraamide macrocyclic ligands in an ethanolic media. These synthesized ligands (TAML1-3) and associated Co(II) complexes were fully characterized with various spectroscopic techniques, such as IR, NMR, CHN analysis, EPR, molar conductance, and magnetic susceptibility measurements, TGA, UV-visible spectra, powder X-ray diffraction and DFT analysis. The IR spectra reveal interactions between the core metal atom and ligands through N of 1, 8-diaminonapthalene. The distorted octahedral geometry of synthesized Co(II) macrocyclic complexes were confirmed by ESR, UV-Vis and DFT studies. The synthesized ligands (TAML1-TAML3) and their Co(II) complexes were tested for antimicrobial activity against A. niger, C. albicans, and F. oxysporum in addition to bacteria like S. aureus, B. subtilis, and Gram-negative bacteria like E. coli. The ligand TAML1 and complex [Co(TAML1)Cl2] showed an excellent antibacterial activity. The minimum inhibitory concentration of TAML1 and [Co(TAML1)Cl2] against S. aureus were found to be 7 mm and 10 mm zone of inhibition at 500 ppm, respectively, compared to drug ampicillin (3 mm). Additionally, each molecule exhibited notable antioxidant activity. The biological significance of the synthesized compounds was then evaluated by molecular docking experiments with the active site of the receptor protein such as Sars-Cov-2, C. Albicans, X. campestris and E. coli. The molecular docking assisted data strongly correlated to the experimental approach of antimicrobial activity.
Supplementary information:
The online version contains supplementary material available at 10.1007/s11696-023-02843-y.
The synthesis of an axial phthalocyanine compound by the reaction of piperonyl alcohol and SiPcCl2 has been reported. Its structure was characterized by compound ¹HNMR,¹³CNMR, Mass, FTIR and UV visible spectroscopy. Photophysical and photochemical properties of the compound were investigated by fluorescence spectroscopy. The photosensitizer performance of the compound was determined. In addition, with the quantum chemical study, the HOMO ‐ LUMO band gap and the optimized structure of the compound were investigated with two basic sets of the TD‐DFT B3LYP method. The band gap (ΔE) was found to be in the range of 0.6–0.7 eV, and it was determined that the compound would require low energy in the chemotherapeutic interaction with light and in its stimulation. As a chemotherapy drug candidate, its adhesion to protein and DNA structure has been evaluated as in‐silico. In this context, the potential binding and interaction aspects of the new chemotherapeutically effective phthalocyanine compound with two kinds of homo sapiens protein‐DNA complexes were investigated by molecular docking approach. It bonded with the phthalocyanine compound in both crystal structures. A docking score of 6.315 kcal/mol was obtained in the 6DIA encoded DNA polymerase beta substrate complex.
The 2-nitrophenol and 4-nitrophthalonitrile reagents were mixed in the presence of potassium carbonate in dimethylformamide (DMF) under N2 at room temperature. Then, by adding thymol(5-methyl-2-isopropylphenol) and continuing the reaction, 4-(2-(2-isopropyl-5-methylphenoxy)phenoxy)phthalonitrile was obtained. Zinc phthalocyanine (4) was formed from the reaction of ZnCl2 and 4-(2-(2-isopropyl-5-methylphenoxy)phenoxy)phthalonitrile (3) at 190 °C. Both compounds were soluble in most organic solvents. Compounds 3 and 4 were characterized by mass, infrared, electronic absorption and nuclear magnetic resonance spectroscopies. The concentration–absorption relationship of 4 was examined by UV spectroscopy. The photophysical and photochemical properties of 4 were investigated. The geometry-optimized structures of 4 were investigated with the DFT approach, B3PW91/6-31G (d,p), and B3LYP/LanL2DZ basis set. Energy properties, first order hyperpolarizability, and Fukui function calculations were also performed. Natural bond orbital analysis was performed to explain the charge transfer (or) charge delocalization due to intramolecular interactions in phthalocyanine.
