Study of the behavior of the 4-DASPI dye in samples of silicate hydrogel by fluorescence spectroscopy and quantum chemistry By Anna Medvedeva, Nikita Dubinets, Alexander Koshkin, Elena Rykova The behavior of the 4-[4-(dimethylamino)styryl]-1-methylpyridinium iodide (4-DASPI) dye in samples of silicate hydrogel obtained from tetrakis(2-hydroxyethyl) orthosilicate with the dye added at the synthesis stage or adsorbed on Читать больше проAnna Medvedeva, Nikita Dubinets, Alexander Koshkin, Elena Rykova, Study of the behavior of the 4-DASPI dye in samples of silicate hydrogel by fluorescence spectroscopy and quantum chemistry, Journal of Molecular Liquids 2024, 393, 123651[…]

Structure and properties of naphthalene-diimide N-functionalized with stilbene By Andrey Yu. Sosorev, Igor I. Ponomarev, Dmitry I. Dominskiy, Konstantin A. Lyssenko, Olga D. Parashchuk, Vasily A. Trukhanov, Vladislav G. Konstantinov, Nikita O. Dubinets and Dmitry Yu. Paraschuk Derivatives of naphthalene-diimide (NDI) are among the most studied and popular organic semiconductors showing n-type conductivity. However, the structure Читать больше проAndrey Yu. Sosorev, Igor I. Ponomarev, Dmitry I. Dominskiy, Konstantin A. Lyssenko, Olga D. Parashchuk, Vasily A. Trukhanov, Vladislav G. Konstantinov, Nikita O. Dubinets and Dmitry Yu. Paraschuk, Structure and properties of naphthalene-diimide N-functionalized with stilbene, Phys. Chem. Chem. Phys., 2023,25, 19562-19575[…]

Crystal Structure of Supramolecular Naphthalene Dimer Complex within β-Cyclodextrin Dimer Emitting Excimer Fluorescence: Molecular-Dynamic Simulation and Quantum Chemical Calculations By V. G. Avakyan and S. V. Titov The method of molecular dynamics is used to simulate the crystal structure of a supramolecular host–guest system consisting of a β-cyclodextrin dimer (host) and a stacking naphthalene dimer (guest), Читать больше проV. G. Avakyan and S. V. Titov, Crystal Structure of Supramolecular Naphthalene Dimer Complex within β-Cyclodextrin Dimer Emitting Excimer Fluorescence: Molecular-Dynamic Simulation and Quantum Chemical Calculations, Crystallography Reports, 2023, Vol. 68, No. 7, pp. 85–94.[…]

Spectral Properties of Functional Distyryl Derivatives of BODIPY By A. A. Pakhomov, A. V. Efremova, M. A. Maksimova, Yu. N. Kononevich, D. S. Ionov, N. O. Dubinets, V. I. Martynov, A. M. Muzafarov, and M. V. Alfimov The photophysical properties of functional distyryl derivatives of dipyrrometheneboron difluoride (BODIPY) in various solvents have been studied. It was Читать больше проA. A. Pakhomov, A. V. Efremova, M. A. Maksimova, Yu. N. Kononevich, D. S. Ionov, N. O. Dubinets, V. I. Martynov, A. M. Muzafarov, and M. V. Alfimov, Spectral Properties of Functional Distyryl Derivatives of BODIPY, High Energy Chemistry, 2023, Vol. 57, No. 3, pp. 192–199.[…]

NIR-I Fluorescent Probes Based on Distyryl-BODIPYs with Two-Photon Excitation in NIR-II Window By Alexey A. Pakhomov, Anna V. Efremova, Yuriy N. Kononevich, Dmitriy S. Ionov, Margarita A. Maksimova, Alexander D. Volodin, Alexander A. Korlyukov, Nikita O. Dubinets, Vladimir I. Martynov, Anatoly A. Ivanov, and Aziz M. Muzafarov Fluorescent dyes which exhibit emission/excitation in the second near-infrared Читать больше проAlexey A. Pakhomov, Anna V. Efremova, Yuriy N. Kononevich, Dmitriy S. Ionov, Margarita A. Maksimova, Alexander D. Volodin, Alexander A. Korlyukov, Nikita O. Dubinets, Vladimir I. Martynov, Anatoly A. Ivanov, and Aziz M. Muzafarov, NIR-I Fluorescent Probes Based on Distyryl-BODIPYs with Two-Photon Excitation in NIR-II Window, ChemPhotoChem 2023, 7, e202200324[…]

Novel low-bandgap donor–acceptor thiophene-phenylene co-oligomers for light-emitting semiconductor devices By Lucia Feriancov´a, Dmitry O. Balakirev, Roman S. Fedorenko, Alexey V. Kuevda,Vasiliy A. Trukhanov, Eugenia A. Svidchenko, Nikolay M. Surin, Svetlana M. Peregudova, Petr V. Dmitryakov, Nikita O. Dubinets, Yuriy V. Fedorov,Martin Putala, Sergey A. Ponomarenko, Dmitry Yu. Paraschuk, Yuriy N. Luponosov Thiophene-phenylene co-oligomers (TPCOs) have shown Читать больше проLucia Feriancov´a, Dmitry O. Balakirev, Roman S. Fedorenko, Alexey V. Kuevda,Vasiliy A. Trukhanov, Eugenia A. Svidchenko, Nikolay M. Surin, Svetlana M. Peregudova, Petr V. Dmitryakov, Nikita O. Dubinets, Yuriy V. Fedorov,Martin Putala, Sergey A. Ponomarenko, Dmitry Yu. Paraschuk, Yuriy N. Luponosov, Novel low-bandgap donor–acceptor thiophene-phenylene co-oligomers for light-emitting semiconductor devices, Dyes and Pigments 2023, 215, 111256[…]

Charge Transport in Organic Semiconducting Crystals Exhibiting TADF: Insight from Quantum Chemical Calculations By Andrey Y. Sosorev, Dmitry I. Dominskiy and Nikita O. Dubinets Abstract: Luminophores featuring thermally activated delayed fluorescence (TADF) are the workhorses of the third- and fourth-generation OLEDs. While these compounds have usually been used as dopants embedded in the host, non-doped Читать больше проAndrey Y. Sosorev, Dmitry I. Dominskiy and Nikita O. Dubinets, Charge Transport in Organic Semiconducting Crystals Exhibiting TADF: Insight from Quantum Chemical Calculations, Crystals 2023, 13(55)[…]

Specific Features in the Triplet–Triplet Absorption Spectra of Multi-Chromophoric Molecules: a Computational Study By M. V. Alfimov, I. A. Anger, N. O. Dubinets, and A. A. Bagaturyants Singlet–singlet (S–S) and triplet–triplet (T–T) absorption spectra of multi-chromophoric molecules containing polyphenyl fragments are studied computationally by quantum chemical DFT/TDDFT methods. Patterns observed previously in experimental absorption spectra of Читать больше проM. V. Alfimov, I. A. Anger, N. O. Dubinets, and A. A. Bagaturyants, Specific Features in the Triplet–Triplet Absorption Spectra of Multi-Chromophoric Molecules: a Computational Study, High Energy Chemistry 2022, 56, 391–398[…]

Crystal structure prediction of host–guest supramolecular systems based on β-cyclodextrin dimers and trimers with luminescent probes By S. V. Titov, and V. G. Avakyan The method of molecular dynamics was used to model crystal structures based on dimers and trimers of β-cyclodextrin containing luminescent complexes: naphthalene stacking dimer, exhibiting excimer fluorescence, and phenanthrene–2 tert-butylbenzene heterotrimer, exhibiting Читать больше проS. V. Titov, and V. G. Avakyan, Crystal structure prediction of host–guest supramolecular systems based on β-cyclodextrin dimers and trimers with luminescent probes, CrystEngComm 2022, 24, 6654-6661[…]

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics By A. Ya Freidzon, N. O. Dubinets, and A. A. Bagaturyants The photogeneration of charges in bulk heterojunction organic photovoltaics is of crucial importance in the mechanism of charge separation. This results in the formation of both locally excited and charge-transfer exciplex states. While the former states are Читать больше проA. Ya Freidzon, N. O. Dubinets, and A. A. Bagaturyants, Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics, J. Phys. Chem. A 2022, 126, 13, 2111–2118[…]