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Ground state geometry of PPV oligomers
The Journal of Physical Chemistry Letters. 2019. Vol. 10. No. 12. P. 3232–3239.
Тукачев Н. В., Maslennikov D., Sosorev A., Tretiak S., Zhugayevych A.
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At larger angles, rotational motion of dihedrals intermix with two orthogonal bending motions of the entire molecule. In a crystalline environment these degrees of freedom intermix with translational and rotational motions, whereas purely intramolecular modes are well separated. The reliability of our calculations is confirmed by an excellent match of the theoretical and experimental Raman spectra of crystalline stilbene in the entire spectral range including the low-frequency part. Obtained results provide important insights into nature of low-frequency vibrations, which play a key role in charge transport in organic semiconductors.
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Тукачев Н. В., Nuraliev M., Parashchuk O. et al., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303
Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Nikitenko S. et al., Solar Energy 2020 Vol. 198 P. 605–611
One of the major challenges in the field of organic photovoltaics is associated with high-throughput manufacturing of efficient and stable organic solar cells. Practical realization of technologies for production of large-area organic solar cells requires the development of novel materials with a defined combination of properties ensuring sufficient reliability and scalability of the process in ...
Added: October 14, 2026
Тукачев Н. В., Klimovich I., Prudnov F. et al., Dyes and Pigments 2021 Vol. 185 Article 108899
A series of ten conjugated polymers incorporating in their molecular frameworks extended DADAD building blocks with thiophene donor (D) and either benzotriazole, benzoxadiazole, benzothiadiazole, difluorobenzothiadiazole or quinoxaline acceptor (A) units were synthesized and characterized. The optoelectronic properties of new polymers were computed and experimentally investigated revealing a good relationship, which can guide further rational design ...
Added: October 14, 2026
Тукачев Н. В., Sosorev A., Parashchuk O. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 29 P. 15485–15491
Dynamic disorder manifested in fluctuations of charge transfer integrals considerably hinders charge transport in high-mobility organic semiconductors. Accordingly, strategies for suppression of the dynamic disorder are highly desirable. In this study, we suggest a novel promising strategy for suppression of dynamic disorder—tuning the molecular electrostatic potential. Specifically, we show that the intensities of the low-frequency ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Ramakrishnan G. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 23 P. 13250–13260
Low-frequency vibrations play an essential role in biomolecular processes involving DNA such as gene expression, charge transfer, drug intercalation, and DNA–protein recognition. However, understanding the vibrational basis of these mechanisms relies on theoretical models due to the lack of experimental evidence. Here we present the low-frequency vibrational spectra of G-quadruplexes (structures formed by four strands ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Barnard T. et al., Nature Communications 2023 Vol. 14 Article 215
A common feature of glasses is the “boson peak”, observed as an excess in the heat capacity over the crystal or as an additional peak in the terahertz vibrational spectrum. The microscopic origins of this peak are not well understood; the emergence of locally ordered structures has been put forward as a possible candidate. Here, ...
Added: October 14, 2026
Тукачев Н. В., Mali G., Tassieri M. et al., Journal of the American Chemical Society, USA 2023 Vol. 145 No. 48 P. 26061–26067
On supercooling a liquid, the viscosity rises rapidly until at the glass transition it vitrifies into an amorphous solid accompanied by a steep drop in the heat capacity. Therefore, a pure homogeneous liquid is not expected to display more than one glass transition. Here we show that a family of single-component homogeneous molecular liquids, titanium ...
Added: October 14, 2026
Тукачев Н. В., Dubinets N. O., Dominskiy D. I. et al., Optical Materials 2024 Vol. 157 No. 2 P. 1–8
Donor-acceptor molecules exhibiting TADF are in the heart of third-generation OLEDs. In this study, we apply (TD)DFT and multiscale modelling to assess the reliability of these approaches for prediction of the emission properties of carbazole-triazine (Cz-TRZ) based TADF luminophores. We found that a series of hybrid and doubly hybrid functionals reproduce the experimentally observed trend ...
Added: October 14, 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
Kalle P., Stanislav I. Bezzubov, Latipov E. et al., Inorganic Chemistry 2025 Vol. 64 No. 4 P. 2146–2153
The crystal structure determines the properties of compounds and materials, although one can find simple yet industrially relevant compounds such as potassium acetate (KOAc) and its hydrates for which the properties and even the composition still remain misunderstood, owing to the lack of structural data. In this study, the crystal structures of KOAc polymorphs and ...
Added: February 25, 2025
Stanislav I. Bezzubov, Yakushev I., Medvedev A. et al., Crystal Growth & Design 2023 Vol. 23 No. 10 P. 7252–7265
A novel class of crystalline hydrogen peroxide adducts, peroxosolvates of zwitterionic sulfonic acids C2H7NO3S·H2O2 (1), p-C6H7NO3S·H2O2 (2), p-C6H7NO3S·0.5(H2O2) (3), m-C6H7NO3S·H2O2 (4), o-C6H7NO3S·H2O2 (5), C5H5NO3S·H2O2 (6), C12H8N2O3S·H2O2 (7), C8H17NO3S·2(H2O2) (8), C10H9NO4S·1.25(H2O2)·0.25(H2O) (9), C10H9NO4S·H2O2 (10), and C10H9NO4S·0.94(H2O2)·0.06(H2O) (11), were prepared from highly concentrated hydrogen peroxide, and their structures were determined by X-ray crystallography. In all compounds, first ...
Added: September 16, 2024
Torubaev Y., Skabitsky I., Konstantin A. Lyssenko, Crystal Growth & Design 2022 Vol. 22 No. 2 P. 1244–1252
Organometallic halogenides Cp2MX2 (M = Ti, Zr; X = Cl, Br, I) were utilized as σ- and π-hole acceptors in interaction with deficient perfluoroarenes. The chain assembly of Cp2MX2 molecules stabilized by H-X hydrogen bonds, characteristic for their native crystals, recur unchanged in their 1:1 cocrystals with 1,4-DITFB. The arrangement between the Cp2MX2 and 1,4-DITFB ...
Added: October 26, 2022
Оганов А. Р., Konson G., В кн.: Art History in the Context of Other Sciences in Modern World: Parallels and Interaction.: M.: Information and Publishing House Filin, 2020. С. 278–291.
An interview by Grigoriy Konson with Artem R. Oganov, PhD, FRSC MAE, Professor at the Skolkovo Institute of Science and Technology, Professor at the Russian Academy of Sciences, is devoted to crystallography—the science of solid crystalline substances surrounding us, containing an ordered periodic system of atomic positions. Crystallography is at the forefront of the science ...
Added: May 9, 2021
Halacheva I., Kamnitzer J., Rybnikov L. G. et al., Duke Mathematical Journal 2020 Vol. 169 No. 12 P. 2337–2419
Fix a semisimple Lie algebra 𝔤. Gaudin algebras are commutative algebras acting on tensor product multiplicity spaces for 𝔤-representations. These algebras depend on a parameter in the Deligne–Mumford moduli space of marked stable genus 0 curves. When the parameter is real, then the Gaudin algebra acts with simple spectrum on the tensor product multiplicity space and gives us a ...
Added: July 22, 2020
Leonid Rybnikov, International Mathematics Research Notices 2018 No. 1 P. 202–235
Cactus group is the fundamental group of the real locus of the Deligne–Mumford moduli space of stable rational curves. This group appears naturally as an analog of the braid group in coboundary monoidal categories. We define an action of the cactus group on the set of Bethe vectors of the Gaudin magnet chain corresponding to ...
Added: February 6, 2018
КДУ, 2017.
Книга содержит тезисы докладов XLVII Международной Тулиновской конференции по физике взаимодействия заряженных частиц с кристаллами (Москва, МГУ, 30 мая – 1 июня 2017). М. МГУ, 2017 ...
Added: June 14, 2017
Rybnikov L. G., / Series QA "arXiv math". 2016. No. 1409.0131.
Cactus group is the fundamental group of the real locus of the Deligne-Mumford moduli space of stable rational curves. This group appears naturally as an analog of the braid group in coboundary monoidal categories. We define an action of the cactus group on the set of Bethe vectors of the Gaudin magnet chain corresponding to ...
Added: September 29, 2014