Zobrazeno 1 - 10 of 16 pro vyhledávání: '"Alexey V. Eroshin"'
1
Akademický článek
Comprehensive Study of Equilibrium Structure of Trans-Azobenzene: Gas Electron Diffraction and Quantum Chemical Calculations
Autor: Alexander E. Pogonin, Ivan Yu. Kurochkin, Alexey V. Eroshin, Maksim N. Zavalishin, Yuriy A. Zhabanov
Publikováno v: Physchem, Vol 4, Iss 2, Pp 131-145 (2024)
The geometrical re parameters of trans-azobenzene (E-AB) free molecule were refined by gas electron diffraction (GED) method using available experimental data obtained previously by S. Konaka and coworkers. Structural analysis was carried out by vari
Externí odkaz: https://doaj.org/article/5c40d4364f584554804a17400f34caf4
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2
Akademický článek
Gas-Phase Structure of 3,7,9-tris(trifluoromethylsulfonyl)-3,7,9-triazabicyclo[3.3.1]nonane by GED and Theoretical Calculations
Autor: Bagrat A. Shainyan, Alexey V. Eroshin, Valeriya A. Mukhina, Sergey A. Shlykov
Publikováno v: Molecules, Vol 28, Iss 9, p 3933 (2023)
The molecular structure and conformational and rotational composition of 3,7,9-tris(trifluoromethylsulfonyl)-3,7,9-triazabicyclo[3.3.1]nonane 1 have been investigated by synchronous gas-phase electron diffraction/mass spectrometry GED/MS and theoreti
Externí odkaz: https://doaj.org/article/80aec79393bd4d30ba9c639c1e8ee947
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3
Akademický článek
Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine
Autor: Yuriy A. Zhabanov, Alexey V. Eroshin, Igor V. Ryzhov, Ilya A. Kuzmin, Daniil N. Finogenov, Pavel A. Stuzhin
Publikováno v: Molecules, Vol 26, Iss 10, p 2945 (2021)
The Knudsen effusion method with mass spectrometric control of the vapor composition was used to study the possibility of a congruent transition to the gas phase and to estimate the enthalpy of sublimation of metal-free tetrakis(1,2,5-thiadiazolo)por
Externí odkaz: https://doaj.org/article/4670c4d9b0b44d6097d40fc5da5b7184
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4
Akademický článek
DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine
Autor: Yuriy A. Zhabanov, Igor V. Ryzhov, Ilya A. Kuzmin, Alexey V. Eroshin, Pavel A. Stuzhin
Publikováno v: Molecules, Vol 26, Iss 1, p 113 (2020)
Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between m
Externí odkaz: https://doaj.org/article/156299e661d94896a9409e4374ce4127
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5
Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT
Autor: Alexey V. Eroshin, Andrey I. Koptyaev, Arseniy A. Otlyotov, Yury Minenkov, Yuriy A. Zhabanov
Publikováno v: International Journal of Molecular Sciences. 24:7070
The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f4568cca54b206c89b4570ebe27bcd86
https://doi.org/10.3390/ijms24087070
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6
The hierarchy of ab initio and DFT methods for describing an intramolecular non-covalent Si⋯N contact in the silicon compounds using electron diffraction geometries
Autor: Sergey A. Shlykov, Evgeniya P. Doronina, Alexey V. Eroshin, Valery F. Sidorkin, Elena F. Belogolova
Publikováno v: Physical Chemistry Chemical Physics. 23:2762-2774
In the series of silatranes XSi(OCH2CH2)3N, 1 (X = Me, 1a; H, 1b; F, 1c) with the known gas electron diffraction (GED) structures, the problematic geometry of 1-methylsilatrane 1a has been revised. In particular, the new value of the SiN distance (dS
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9907d2dcfd44cb4e1f44e263e4eb16d9
https://doi.org/10.1039/d0cp05872f
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8
DFT Study of Molecular Structure, Electronic and Vibrational Spectra of Tetrapyrazinoporphyrazine, Its Perchlorinated Derivative and Their Al, Ga and In Complexes
Autor: Igor V. Ryzhov, Alexey V. Eroshin, Yuriy A. Zhabanov, Daniil N. Finogenov, Pavel A. Stuzhin
Publikováno v: International Journal of Molecular Sciences; Volume 23; Issue 10; Pages: 5379
Electronic and geometric structures of metal-free, Al, Ga and In complexes with tetrapyrazinoporphyrazine (TPyzPA) and octachlorotetrapyrazinoporphyrazine (TPyzPACl8) were investigated by density functional theory (DFT) calculations and compared in o
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c1901adbf9f29577445482d435416eb
https://pubmed.ncbi.nlm.nih.gov/35628191
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9
DFT Study of the Molecular and Electronic Structure of Metal-Free Tetrabenzoporphyrin and Its Metal Complexes with Zn, Cd, Al, Ga, In
Autor: Alexey V. Eroshin, Arseniy A. Otlyotov, Ilya A. Kuzmin, Pavel A. Stuzhin, Yuriy A. Zhabanov
Publikováno v: International Journal of Molecular Sciences; Volume 23; Issue 2; Pages: 939
International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 23, Iss 939, p 939 (2022)
The electronic and molecular structures of metal-free tetrabenzoporphyrin (H2TBP) and its complexes with zinc, cadmium, aluminum, gallium and indium were investigated by density functional theory (DFT) calculations with a def2-TZVP basis set. A geome
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb42c8e420028e4718c6816f6345cd27
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