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Synthesis of donor-π-acceptor porphyrins for DSSC: DFT-study, comparison of anchoring mode and effectiveness
Journal of Porphyrins and Phthalocyanines. 2020. Vol. 24. No. 4. P. 538–547.
Ezhov A. V., Vyal'ba F. Y., Zhdanova K. A., Zhdanov A., Zhizhin K. Y., Klyukin I. N., Bragina N. A., Mironov A. F.
n this study two pairs of novel zinc-porphyrin complexes (ZnP1 ZnP2 ZnP3 and ZnP4) were synthesized as sensitizers for DSSC and their photophysical, computational studies and photovoltaic properties were investigated. Structures of proposed dyes are based on a molecular design that relies on donor/π-bridge/acceptor interactions. Compounds differ by anchoring mode to the titanium dioxide surface: ZnP2 and ZnP4 porphyrins possess carboxyl anchoring groups while ZnP1 and ZnP3 porphyrins have similar structure but without anchors and attached to the surface by isonicotinic acid ligands. All the zinc-porphyrin derivatives bear hexyloxy-chains at the para-positions of their phenyl rings and ZnP3 and ZnP4 contain 1,3,5-triazine fragments as efficient electron transfer bridges. Electron density distribution of the frontier molecular orbitals was calculated based on the density functional theory (DFT). The test DSSC was manufactured and its parameters were measured to compare the effectiveness of the proposed sensitizers. Our results reveal that dyes with an anchoring group directly in their structure demonstrated several times higher efficiency. The use of the triazine fragment proved effective for the introduction of acceptor substituents bearing anchor groups. As a result, the highest efficiency of 4.33% was achieved using the dye ZnP4.
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Golubev A. V. et al., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736
Two voluminous polymer silver(I) salts of perchlorinated dodecoborate clusters, {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n (1) and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n (2) were synthesized. The 35Cl nuclear quadrupole resonance (NQR) spectroscopy supplemented with the X-ray diffraction data was applied for identifying and analyzing noncovalent interactions Cl···X in these salts. Whereas in X-ray diffraction, noncovalent interactions are associated with the presence of the shortened ...
Added: October 2, 2026
Мальцева В. Е., Rozhkov A., Ananyev I. et al., Inorganic Chemistry 2026 Vol. 65 No. 22 P. 12484–12496
Despite the well-established importance of chalcogen bonding in crystal engineering and supramolecular chemistry, experimental charge density data for TeII-centered chalcogen bonds have remained entirely absent, leaving the electronic nature of these interactions uncharacterized at the level of directly measured electron density. Here, we report the first high-resolution X-ray diffraction (HRXRD) study of TeII-centered chalcogen bonds, ...
Added: October 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Solizoda I. A. et al., Metals and Materials International 2026 P. 1–9
Off-stoichiometric boron-doped chemically complex intermetallic alloys (CCIMAs) have recently emerged as a new avenue for overcoming the low temperature brittleness of ordered superlattices. However, their behavior at high temperatures remains unexplored. In this study, a novel (Ni39.6Co29.3Cr10Al15.8Ta3.3Nb2)98.5B1.5 CCIMA was prepared and its oxidation resistance over a wide temperature range (500 °C–950 °C) was studied. The ...
Added: October 1, 2026
Kashpurovich I., Oleynichenko A., Stegailov V., Supercomputing Frontiers and Innovations 2026 Vol. 13 No. 1 P. 52–73
We report a high-performance implementation of the resolution-of-the-identity Hartree–Fock method that fully exploits the permutational symmetry of three-center electron repulsion integrals (ERI). The present implementation adopts a hybrid MPI+OpenMP parallelization strategy. Two different algorithmic approaches (with and without the pre-transformation of ERIs) are compared. A custom data layout introduced previously is employed. Designed to efficiently ...
Added: September 28, 2026
Li Y., Han J., Zaman N. et al., ACS Applied Materials & Interfaces 2026 Vol. 18 No. 39 P. 54241–54251
The development of lead sulfide (PbS) quantum dot (QD) photodetectors for short-wave infrared (SWIR) applications has been fundamentally limited by the thermodynamic instability of large PbS QD facets, which leads to aggregation and epitaxial fusion. In this work, robust thermodynamic stabilization was achieved by introducing methylammonium chloride (MACl) in PbS QD surface passivation, as validated ...
Added: September 26, 2026
Nazarov D., Yakushev I. A., Aleksey V. Kuzmin et al., Inorganic Chemistry Frontiers 2026 Vol. 13 No. 11 P. 5039–5050
Reduced tetra(4-pyridyl)porphyrins (H 2 TPyP and Cu II TPyP) form polymers with M III (TMHD) 3 (M = Dy, Tb and Gd). Folded zigzag 2D and linear 1D polymers are obtained. Their structure, optical and magnetic properties are investigated. ...
Added: September 14, 2026
Nazarov D., Maxim A. Faraonov, Nations S. et al., Inorganic Chemistry 2024 Vol. 63 No. 48 P. 22677–22687
A series of hybrids comprising two metal (Mn, Fe, and In) tetraphenylporphyrins axially substituted with anionic bidentate trans-thioindigo ligands (TI) were obtained. Substitution of the axial chloride anion by an oxygen atom of the dye forms short M–O bonds. Crystalline binuclear assemblies (TI•–)·{[MnIITPP]0·[MnIIITPP]+}·xC6H4Cl2 (x = 2 for 1 or 1 for 2) and (TI2–){[MIIITPP]+}2·xC6H4Cl2 (M ...
Added: September 14, 2026
Nazarov D., Labella J., Alexey V. Kuzmin et al., CCS CHEMISTRY 2024 Vol. 6 No. 7 P. 1731–1738
The complexation of high-spin lanthanides to porphyrinoids is a powerful strategy for the development of advanced molecular magnets. In this context, the use of expanded porphyrinoids remains elusive since their coordination chemistry is challenging to control. Herein, taking inspiration from on-surface chemistry, we explored the coordination of Dy3+ to a six-membered porphyrinoid, namely, the hemihexaphyrazine ...
Added: September 14, 2026
Nazarov D., Faraonov M., Kuzmin A. V. et al., Dyes and Pigments 2024 Vol. 223 P. 111926
Coordination architectures involving high-spin S = 5/2 manganese (II) tetraphenylporphyrins (MnIITPP) and a series of π-conjugated linkers have been obtained. Different molecules (isoviolanthrone, 6,13-pentacenequinone, 1,2,4-triazole anions coordinated to manganese (II) phthalocyanine [(MnII(triazole−)2Pc)]2−) in either dianion or neutral states were used as linkers in these architectures. Complexes [cryptand(K+)]2⋅[(isoviolanthrone2−)⋅{MnIITPP}2]2−⋅5C6H4Cl2 (1) and [(6,13-pentacenequinone0)⋅{MnIITPP}2]0⋅2C6H4Cl2 (2) are formed as a ...
Added: September 14, 2026
Uskov F., Korobkov S., Birin K. P. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936
Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...
Added: May 27, 2026
Do T. T., Xing J., Liu S. et al., APL Materials 2025 Vol. 13 No. 9 Article 091111
Semiconductor lead halide perovskites have attracted significant attention for various applications. Understanding the impact of material composition on optical properties is essential for optimizing device performance. Here, we performed magneto-optical spectroscopy on high-quality bulk CsPbBr3, MAPbBr3, and MAPbI3 single crystals under magnetic fields of up to 30 T. The results revealed distinctive excitonic responses to the magnetic ...
Added: January 26, 2026
Sarkar R., Habib M., Pal S., The Journal of Physical Chemistry Letters 2022 Vol. 13 No. 31 P. 7213–7219
Macromolecular porphyrin nanorings are receiving significant attention because of their excellent optoelectronic properties. However, their efficiencies as potential solar materials are significantly affected by nonradiative charge recombination. To understand the recombination mechanism by alternating structural parameters and using tight-binding nonadiabatic molecular dynamics, we demonstrate that charge recombination depends strongly on the mode of the linker ...
Added: November 19, 2025
Mondal S., Habib M., Sarkar R. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 17 P. 4737–4744
Porphyrin nanoring has been attracting immense attention due to its light harvesting capacity and potential applications in optical, catalysis, sensor, and electronic devices. We demonstrate by nonadiabatic quantum dynamics simulations that the photovoltaic efficiency can be enhanced by template engineering. Altering the hexadentate template (T6) with two tridentate templates (2T3) within the porphyrin ring (P6) ...
Added: November 18, 2025
Kuklin S., Safronov S., Latypova A. et al., Polymer 2024 Vol. 311 Article 127500
A series of new benzodithiophene-backbone polymers P1–P6 have been synthesized and studied.• The polymers P1–P6 have electronic properties which are suitable for optoelectronic applications.• The polymers demonstrated good efficiency in perovskite solar cells with maximum power conversion efficiency of 18.6 % in the case of P2 as hole-transporting layer, without any dopation.• The devices with ...
Added: February 24, 2025
Tsyklinskaya A. M., Polivanovskaia D. A., Grammatikova N. E. et al., Reactive and Functional Polymers 2024 Vol. 205 Article 106099
For the first time, a pronounced biocidal activity of modified polymers with a porphyrin content of 21.4 μM
(0.002 wt%) against Staphylococcus aureus was demonstrated. In order to develop new biocidal polymer coatings,
a study was carried out on diglycidyl ether of bisphenol A (DGEBA) and porphyrin-modified oligomeric diamine
systems. The study investigated the solubility of porphyrins in ...
Added: January 21, 2025
Tatarin S., Smirnov D., Taydakov I. et al., Dalton Transactions 2023 Vol. 52 No. 19 P. 6435–6450
The synthesis, structure, optical and redox properties as well as photovoltaic studies of iridium(III) complexes with cyclometalated 2-arylbenzimidazoles decorated with various polyaromatic fragments and an ancillary aromatic β-diketone are reported. Despite the strong preference of the iridium(III) ion to form bis- or tris-cyclometalated complexes in which the metal participates in five-membered metallacycles, the cyclometalation of ...
Added: September 16, 2024
Tatarin S., Meshcheriakova E., Kozyukhin S. et al., Dalton Transactions 2023 Vol. 52 No. 44 P. 16261–16275
A judicious selection of substituents in cyclometalating 2-arylbenzimidazoles and an ancillary aromatic 1,3-diketone enabled the creation of heteroleptic iridium(III) complexes demonstrating strong light absorption up to 500 nm (ε ≈ 10 000–12 000 M−1 cm−1). The complexes, which were studied by various spectroscopic techniques, single-crystal X-ray diffraction and cyclic voltammetry, displayed tunable absorption maxima depending on the ...
Added: September 16, 2024
Polivanovskaia D., Abdulaeva I., Kirill P. Birin et al., Journal of Catalysis 2022 Vol. 413 P. 342–352
New promising photoactive functionalized pyrazinoporphyrins were prepared and preliminarily tested as homogeneous catalysts in the photooxidation of organic sulfides. An extremely low loading of the catalysts (10−3 mol%) allowed oxidation of thioanizole to the corresponding sulfoxide with the conversion of 98–100%, TON ca. 95060–98000 and TOF ca. 5941–6125, providing the selectivity of the corresponding sulfoxide ...
Added: January 23, 2024
Kirill P. Birin, Shlykov I., Senchikhin I. et al., Polyhedron 2022 Vol. 219 Article 115794
The post-modification of UiO-type materials with a porphyrin bearing phosphonic acid moieties is reported for the first time. The prolonged interaction of UiO-66 and tetrakis(4-phosphonatophenyl)porphyrinato nickel(II) Ni(H8-TPPP) resulted in the formation of a hybrid material with the preservation of the crystallinity of the material. The measured specific surface area of Ni(H8-TPPP@UiO-66) showed considerable decrease of ...
Added: January 23, 2024
Korobkov S., Kirill P. Birin, Gorbunova Y. et al., Dyes and Pigments 2022 Vol. 207 Article 110696
A convenient synthetic strategy for the efficient preparation of new functionalized low-symmetry A2BC-type porphyrins bearing meso-areneimidazolyl fragment is developed. The reactivity of the key precursors, namely 5-bromo-15-imidazolylporphyrins, in C–C-coupling reactions was evaluated providing access to target functional derivatives. Two types of electron-withdrawing groups, namely cyano- and phenylcarboxy-ones, were introduced to the meso-position, opposite to the ...
Added: January 23, 2024