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Baryshnikov, Gleb V.ORCID iD iconorcid.org/0000-0002-0716-3385
Publications (10 of 27) Show all publications
Minaeva, V., Karaush-Karmazin, N., Baryshnikov, G. V. & Minaev, B. (2019). A complete characterization of vibrational IR and Raman spectra of the highly-symmetrical octathia[8]circulene. Vibrational Spectroscopy, 100, 107-116
Open this publication in new window or tab >>A complete characterization of vibrational IR and Raman spectra of the highly-symmetrical octathia[8]circulene
2019 (English)In: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 100, p. 107-116Article in journal (Refereed) Published
Abstract [en]

The highly-symmetrical octathia[8]circulene molecule (8S) was synthesized and well studied 10 years ago in Moscow, including X-ray diffraction, IR and Raman spectra assignment on the ground of molecular DFT calculation. Nevertheless, this comprehensive study could not explain a big number of interesting deviations from the DFT predictions based on the molecular Dsh symmetry restriction being specific for a free species in a gas phase. In present work we have performed DFT optimization of the 8S tetramer starting with the X-ray diffraction analysis of a similar crystal structure. DFT calculation of IR and Raman spectra of such a huge system provides a good assignment of the crystal-field splitting and new band occurrence. The force-field distortions, electric charges and polarizability dependence on the tetramer structure are well reproduced by the B3LYP functional with the dispersion correction. Thus, the small shifts of IR and Raman bands, their splitting and intensity redistribution upon weak intermolecular interactions in crystal packing are explained and full assignment of all observed bands is presented.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV, 2019
Keywords
octathia[8]circulene, Tetramer, Raman spectra, FT-IR spectra, DFT calculations, Davydov splitting
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-244551 (URN)10.1016/j.vibspec.2018.11.006 (DOI)000457514500015 ()2-s2.0-85057487040 (Scopus ID)
Note

QC 20190313

Available from: 2019-03-13 Created: 2019-03-13 Last updated: 2019-03-13Bibliographically approved
Li, X., Baryshnikov, G. V., Deng, C., Bao, X., Wu, B., Zhou, Y., . . . Zhu, L. (2019). A three-dimensional ratiometric sensing strategy on unimolecular fluorescence-thermally activated delayed fluorescence dual emission. Nature Communications, 10, Article ID 731.
Open this publication in new window or tab >>A three-dimensional ratiometric sensing strategy on unimolecular fluorescence-thermally activated delayed fluorescence dual emission
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2019 (English)In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 731Article in journal (Refereed) Published
Abstract [en]

Visualized sensing through fluorescence signals is a powerful method for chemical and physical detection. However, the utilization of fluorescent molecular probes still suffers from lack of precise signal self-calibration in practical use. Here we show that fluorescence and thermally activated delayed fluorescence can be simultaneously produced at the single-molecular level. The thermally activated delayed fluorescence serves as a sensing signal with its wavelength and lifetime both altered correlating to polarity, whereas the fluorescence always remains unchanged as an internal reference. Upon the establishment of a three-dimensional working curve upon the ratiometric wavelength and photoluminescence lifetime vs. polarity, disturbance factors during a relevant sensing process can be largely minimized by such a multiple self-calibration. This strategy was further applied into a precise detection of the microenvironmental polarity variation in complex phospholipid systems, towards providing new insights for convenient and accurate diagnosis of membrane lesions.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP, 2019
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:kth:diva-245138 (URN)10.1038/s41467-019-08684-2 (DOI)000458567500011 ()30760723 (PubMedID)2-s2.0-85061511851 (Scopus ID)
Note

QC 20190313

Available from: 2019-03-13 Created: 2019-03-13 Last updated: 2019-06-11Bibliographically approved
Baryshnikov, G. V., Valiev, R. R., Cherepanov, V. N., Karaush-Karmazin, N. N., Minaeva, V. A., Minaev, B. F. & Ågren, H. (2019). Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family. Physical Chemistry, Chemical Physics - PCCP, 21(18), 9246-9254
Open this publication in new window or tab >>Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 18, p. 9246-9254Article in journal (Refereed) Published
Abstract [en]

The electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally. Both compounds demonstrate a specific bifacial aromaticity, which is unusual for hetero[8]circulenes; the inner eight-membered core sustains an expected strong paratropic magnetically-induced ring current, while the outer perimeter contains saturated Si(Et)(2) and Ge(Et)(2) moieties which break the conjugation between the thiophene rings. The overall magnetically-induced ring current for both studied circulenes is close to zero because of the strong local diatropic currents in each thiophene ring that compensate the paratropic counterpart. The electronic absorption and emission spectra of tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene demonstrate a clear visible vibronic progression. The 0-0 band is the most active one in the absorption spectra, while in the fluorescence spectra the 0-1 band composed of several normal vibrations is more intense compared with the 0-0 band in excellent agreement with experiment. Accounting for spin-orbit coupling effects, an analysis of the photophysical constants for the two compounds demonstrates: (1) a clear manifestation of the internal heavy atom effect on the inter-system crossing efficiency; (2) one to two order domination of non-radiative rates over the fluorescence rate; and (3) that the S-1-S-0 internal conversion is extremely slow and can not compete with the fluorescence, while the S-1-T-n inter-system crossing is a main deactivation channel of the S-1 excited state. These results provide new insight into the electronic structure and photophysics of tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene as novel standalone representatives of hetero[8]circulenes - tetraannelated derivatives of tetrathienylene.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2019
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-255455 (URN)10.1039/c9cp01608b (DOI)000472922500024 ()31012469 (PubMedID)2-s2.0-85065621689 (Scopus ID)
Note

QC 20190822

Available from: 2019-08-22 Created: 2019-08-22 Last updated: 2019-10-10Bibliographically approved
Baryshnikova, A. T., Minaev, B. F., Baryshnikov, G. V. & Ågren, H. (2019). Computational study of the structure and magnetic properties of the weakly-coupled tetranuclear square-planar complex of Cu(II) with a tetraporphyrin sheet. Inorganica Chimica Acta, 485, 73-79
Open this publication in new window or tab >>Computational study of the structure and magnetic properties of the weakly-coupled tetranuclear square-planar complex of Cu(II) with a tetraporphyrin sheet
2019 (English)In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 485, p. 73-79Article in journal (Refereed) Published
Abstract [en]

Owing to the fact that weakly-coupled Cu(II) complexes are potentially applicable in the fields of spintronics and single-molecule magnets we have studied one particularly conspicuous case – a tetranuclear square-planar complex of Cu(II) ions with a π-extended tetraporphyrin ligand (Tetrahedron, 2008, 64, 11433), the structural criteria of which, with very long distances between the paramagnetic centers, can sensibly define the exchange coupling constants and magnetic behaviour. We use the “broken symmetry” density functional theory formalism for various spin states (open-shell singlet, triplet and quintet states). The calculated value of the magnetic exchange integral corresponds to a very weak antiferromagnetic coupling between the neighboring Cu(II) ions (Jcalc = –1.48 cm−1(calculated) Jexp = −1.16 cm−1 (experiment)). The opposite Cu(II) ions are coupled ferromagnetically with an extremely small exchange constant (jcalc = 0.09 cm−1 (calculated) that corresponds to the open-shell singlet ground state of the following spin configuration↑↓↑↓. The exchange mechanism between the [Cu(n) + 4N] localized singly-occupied “magnetic” orbitals of the dxy(Cu) + 4sp2(N) nature indicates a diffuse non-zero overlap between them on the Carbon atoms of the organic ligand. The numerical analysis of atomic spin densities and corresponding decomposition coefficients for the singly-occupied “magnetic” orbitals confirm the proposed exchange mechanism. This superexchange pathway is mediated by the in-plane sp2-hybrid orbitals of the Carbon atoms that couple four [Cu + 4N] fragments by the σ-bond system. For more detailed characterization of the target system a topological analysis of electron density distributions in the high-spin quintet states has been carried out using the Bader's method “quantum theory of atoms in molecules”.

Place, publisher, year, edition, pages
Elsevier S.A., 2019
Keywords
Antiferromagnetic coupling, Bader analysis, Cu(II) complexes, Magnetic exchange, Open-shell singlet, “broken symmetry” approximation
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-248246 (URN)10.1016/j.ica.2018.09.086 (DOI)000448409900011 ()2-s2.0-85054463547 (Scopus ID)
Note

QC 20190411

Available from: 2019-04-11 Created: 2019-04-11 Last updated: 2019-04-11Bibliographically approved
Wu, H., Chi, W., Baryshnikov, G. V., Wu, B., Gong, Y., Zheng, D., . . . Zhu, L. (2019). Crystal Multi-Conformational Control Through Deformable Carbon-Sulfur Bond for Singlet-Triplet Emissive Tuning. Angewandte Chemie International Edition, 58(13), 4328-4333
Open this publication in new window or tab >>Crystal Multi-Conformational Control Through Deformable Carbon-Sulfur Bond for Singlet-Triplet Emissive Tuning
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2019 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 58, no 13, p. 4328-4333Article in journal (Refereed) Published
Abstract [en]

Crystal-state luminophores have been of great interest in optoelectronics for years, whereas the excited state regulation at the crystal level is still restricted by the lack of control ways. We report that the singlet-triplet emissive property can be profoundly regulated by crystal conformational distortions. Employing fluoro-substituted tetrakis(arylthio)benzene luminophores as prototype, we found that couples of molecular conformations formed during different crystallizations. The deformable carbon-sulphur bond essentially drove the distortion of the molecular conformation and varied the stacking mode, together with diverse non-covalent interactions, leading to the proportional adjustment of the fluorescence and phosphorescence bands. This intrinsic strategy was further applied for solid-state multicolor emissive conversion and mechanoluminescence, probably offering new insights for design of smart crystal luminescent materials.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH, 2019
Keywords
crystal engineering, luminescence, molecular stacking, noncovalent interactions, single-crystal conformation
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-249814 (URN)10.1002/anie.201900703 (DOI)000462655400039 ()30706599 (PubMedID)2-s2.0-85062565764 (Scopus ID)
Note

QC 20190423

Available from: 2019-04-23 Created: 2019-04-23 Last updated: 2019-04-23Bibliographically approved
Litvin, V. A., Minaev, B. F. & Baryshnikov, G. V. (2019). Experimental and theoretical study of the mechanism formation of silver nanoclusters in the reduction reaction of Ag+ ions by alizarin solution. Colloid and Interface Science Communications, 29, 47-54
Open this publication in new window or tab >>Experimental and theoretical study of the mechanism formation of silver nanoclusters in the reduction reaction of Ag+ ions by alizarin solution
2019 (English)In: Colloid and Interface Science Communications, ISSN 2215-0382, Vol. 29, p. 47-54Article in journal (Refereed) Published
Abstract [en]

For the study of the processes of the Ag+ ions interaction with humic substances a low molecular weight model compound - alizarin - was used for the first time in the present work. It has been established that alizarin carries out a double role in the process of synthesis of silver nanoparticles: reducing agent of Ag+ ions and a stabilizer of the formed nanoparticles. Based on the analysis of experimental data a mechanism of silver nanoparticles formation was proposed. In particular, at the moment of mixing of the reagents, a microphase Ag2O is formed and becomes a source of silver ions in solution. Alizarin molecules form a complex with silver ions, which provide the centres of primary clusters formation. The growth of primary clusters occurs through the reduction of Ag+ ions from the solution. Organic component of the complex undergoes oxidative hydroxylation by the Elbs reaction type.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV, 2019
Keywords
Silver nanoparticles, Alizarin, Potentiometric study, Spectrophotometic study, Mechanism
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-247821 (URN)10.1016/j.colcom.2019.02.001 (DOI)000460698800007 ()2-s2.0-85062151394 (Scopus ID)
Note

QC 20190327

Available from: 2019-03-27 Created: 2019-03-27 Last updated: 2019-04-04Bibliographically approved
Litvin, V. A., Minaev, B. F., Galagan, R. L., Baryshnikov, G. V. & Ågren, H. (2019). Growth of silver nanoparticles using polythiocyanatohydroquinone in aqueous solution. Acta Chimica Slovenica, 66(2), 427-434
Open this publication in new window or tab >>Growth of silver nanoparticles using polythiocyanatohydroquinone in aqueous solution
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2019 (English)In: Acta Chimica Slovenica, ISSN 1318-0207, E-ISSN 1580-3155, Vol. 66, no 2, p. 427-434Article in journal (Refereed) Published
Abstract [en]

Motivated by evidence that silver nanoparticles have found numerous technological applications we have explored in this work utilization of polythiocyanatohydroquinone as a new efficient reducing and stabilizing agent for the preparation of such nanoparticles. The formation of silver nanoparticles has been confirmed by the UV–Vis spectroscopy, X-ray powder diffraction and by transmission electron microscopy. The potentiometric and spectroscopy kinetic measurements during the nanoparticles growth are also presented. Thermodynamic activation parameters for the silver nanoparticle formation have been determined from the reaction kinetic studies at variable temperatures. On the ground of observations using these techniques, a mechanism for silver nanoparticle growth has been proposed. The narrow size (20–40 nm) and spherical shape distribution of the fabricated nanoparticles together with the high stability of colloids for sedimentation provide a firm basis for applications of the polythiocyanatohydroquinone polymer as a reducing and stabilizing material for the metal nanoparticles preparation and storage.

Place, publisher, year, edition, pages
Slovensko Kemijsko Drustvo, 2019
Keywords
Kinetics, Polythiocyanatohydroquinone, Potentiometric study, Silver nanoparticles, Spectrophotometric study
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-262444 (URN)10.17344/acsi.2019.4890 (DOI)000471254600019 ()2-s2.0-85068582556 (Scopus ID)
Note

QC 20191104

Available from: 2019-11-04 Created: 2019-11-04 Last updated: 2019-11-04Bibliographically approved
Karaush-Karmazin, N. N., Baryshnikov, G. V., Valiulina, L. I., Valiev, R., Ågren, H. & Minaev, B. F. (2019). Impact of heteroatoms (S, Se, and Te) on the aromaticity of heterocirculenes. New Journal of Chemistry, 43(30), 12178-12190
Open this publication in new window or tab >>Impact of heteroatoms (S, Se, and Te) on the aromaticity of heterocirculenes
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2019 (English)In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 43, no 30, p. 12178-12190Article in journal (Refereed) Published
Abstract [en]

A series of thia[7]circulenes and novel Se-, Te-, S/Te-, and Se/Te-substituted [8]circulenes have been studied by calculations of nucleus-independent chemical shift indices and gauge including magnetically induced currents to interpret the impact of heteroatoms on the aromatic properties of these polyheterocyclic species. The calculations indicate that all the studied hetero[7]circulenes and hetero[8]circulenes consist of two concentric subsystems: an inner seven- or eight-membered core is antiaromatic because of the existence of a paratropic ring current, and an outer system of benzene and hetarene rings that exhibit aromatic behaviour due to the circulation of diatropic ring currents. Thus, most of the hetero[7]circulenes can be considered as slightly antiaromatic because of the slight domination of the paratropic ring currents over the diatropic ones, whereas hetero[8]circulenes represent aromatic species due to the prevailing contribution of the diatropic currents. The antiaromaticity gradually increases with more scattered arrangements of the thiophene and benzene rings in each series of di-, tri-, tetra-, and pentathia[7]circulenes because of the reduced conjugation effect between the neighboring thiophene and benzene rings. Loss of planarity with increased strain leads to an increased antiaromatic character of the lower representatives of the thia[n]circulenes, whereas higher thia[n]circulenes demonstrate a more pronounced aromatic nature because of the small deviation from planarity. The ring current topology is found to be quite insensitive to the heteroatom type, number of hetarene rings and the size of the inner ring; this clearly manifests the special electronic structure of hetero[n]circulenes containing two concentric cyclic subsystems.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2019
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-256245 (URN)10.1039/c9nj02468a (DOI)000477966800038 ()2-s2.0-85070073743 (Scopus ID)
Note

QC 20191022

Available from: 2019-10-22 Created: 2019-10-22 Last updated: 2019-11-04Bibliographically approved
Pidluzhna, A., Ivaniuk, K., Stakhira, P., Hotra, Z., Chapran, M., Ulanski, J., . . . Ågren, H. (2019). Multi-channel electroluminescence of CdTe/CdS core-shell quantum dots implemented into a QLED device. Dyes and pigments, 162, 647-653
Open this publication in new window or tab >>Multi-channel electroluminescence of CdTe/CdS core-shell quantum dots implemented into a QLED device
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2019 (English)In: Dyes and pigments, ISSN 0143-7208, E-ISSN 1873-3743, Vol. 162, p. 647-653Article in journal (Refereed) Published
Abstract [en]

CdTe/CdS core-shell quantum dots were synthesized and implemented into a light emitting device resulting in multi-channel electroluminescence with a light-green emission color. The main electroluminescence band at about 530 nm corresponds to the emission by the CdTe core (type I core/shell structure), while the next emission band at 595 nm is assigned to the crossed recombination of electrons from the conduction band of the CdS shell and holes from the valence band of the CdTe core (type II core/shell structure). At the same time, the photoluminescence spectrum of the synthesized CdTe/CdS core-shell quantum dots contains only one emission band distinctive for type II structures. This behavior of CdTe/CdS core-shell quantum dots upon the electroexcitation allows the extension of the electroluminescence spectrum in the optical region in a way that is useful for lighting source applications. Such multi-channel electroluminescence can most probably also be reproduced in related core-shell systems accounting for size-confinement between the core size and shell thickness.

Place, publisher, year, edition, pages
ELSEVIER SCI LTD, 2019
Keywords
Quantum dots, Core-shell structures, Electroluminescence, Photoluminescence, QLED
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-243931 (URN)10.1016/j.dyepig.2018.10.074 (DOI)000456226500073 ()2-s2.0-85055979450 (Scopus ID)
Note

QC 20190313

Available from: 2019-03-13 Created: 2019-03-13 Last updated: 2019-03-13Bibliographically approved
Gusev, A. N., Kiskin, M. A., Braga, E. V., Chapran, M., Wiosna-Salyga, G., Baryshnikov, G. V., . . . Linert, W. (2019). Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications. The Journal of Physical Chemistry C, 123(18), 11850-11859
Open this publication in new window or tab >>Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications
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2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 18, p. 11850-11859Article in journal (Refereed) Published
Abstract [en]

To explore the photophysical properties of coordination compounds with bright blue fluorescence, an azomethin-zinc complex was synthesized and characterized by various techniques (elemental analysis, thermogravimetry, and IR-mass-spectroscopy). The crystal structure was determined by X-ray diffraction analysis. Through thermal characterization, this complex was proved to have good thermal stability. Photoluminescence spectra were recorded, both in solution and in the solid state, and the complexes showed noteworthy photoluminescence with a maximum in the blue region. The results of time-dependent density functional theory calculations indicated that the origin of luminescence for the title complex is a combination of monomer and excimer emissions. The light emission performance of the zinc complex in organic light emitting diodes was investigated, and the results indicated superior electroluminescence properties as a blue fluorescent light source (max. brightness 17 000 cd/m(2), max. EQE = 5%).

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2019
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-252608 (URN)10.1021/acs.jpcc.9b02171 (DOI)000467781000057 ()2-s2.0-85065569687 (Scopus ID)
Note

QC 20190603

Available from: 2019-06-03 Created: 2019-06-03 Last updated: 2019-06-03Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-0716-3385

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