Výsledky vyhledávání - "Anatolii N. Rykov"

Structure of C60F36: A Gas-Phase Electron Diffraction and Quantum Chemical Computational Study of a Remarkably Distorted Fluorofullerene

Autor: Alexey A. Goryunkov, Robert D. Johnson, Alexander V. Belyakov, Viktor E Khinevich, Roman Yu. Kulishenko, Anatolii N. Rykov, Igor F. Shishkov, Vitaliy Yu. Markov

Publikováno v: The Journal of Physical Chemistry A. 124:10216-10224

The equilibrium molecular structure of the gaseous fluorofullerene C60F36 has been determined for the first time by the electron diffraction method with the use of quantum chemical calculations up to the RI-MP2/def2-TZVPP level of theory. Vibrational

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::88182931cc98c3461a67ce31ad1be2ca
https://doi.org/10.1021/acs.jpca.0c05714

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Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

Autor: Yury V. Vishnevskiy, Anatolii N. Rykov, Georgiy V. Girichev, Timo Glodde, Arseniy A. Otlyotov

Publikováno v: The Journal of Physical Chemistry A. 124:5204-5211

Accuracy and precision of molecular parameters determined by modern gas electron diffraction methodhave been investigated. Diffraction patterns of gaseous pyrazinamide have been measured independently in three laboratories, in Bielefeld (Germany), Iv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71794e657700bc80105a3145d5573268
https://doi.org/10.1021/acs.jpca.0c03531

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Joint gas-phase electron diffraction and quantum chemical study of conformational landscape and molecular structure of sulfonamide drug sulfanilamide

Autor: I. N. Kolesnikova, V. Kuznetsov, Igor F. Shishkov, Anatolii N. Rykov

Publikováno v: Structural Chemistry. 31:1353-1362

Conformational composition and molecular structure of sulfanilamide (para-aminobenzenesulfonamide, SA) has been investigated by means of gas electron diffraction (GED) and quantum chemical (QC) calculations. Conformations with eclipsed orientation of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8cf6de24c2a591cb5a1ab167acce33ca
https://doi.org/10.1007/s11224-020-01528-6

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Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations

Autor: Ekaterina P. Altova, Natalja Vogt, Anatolii N. Rykov, Igor F. Shishkov

Publikováno v: Mendeleev Communications. 31:81-83

The accurate equilibrium structures of planar anti and syn orotic acid conformers with different positions of the carboxyl group with respect to the C=C bond were determined from gas-phase electron diffraction data using the dynamic model and taking

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::92daf5a95b2afee2b5fdf0513f726480
https://doi.org/10.1016/j.mencom.2021.01.025

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Internal rotation and intramolecular hydrogen bonding in thiosalicylamide: gas phase electron diffraction study supported by quantum chemical calculations

Autor: I. N. Kolesnikova, Maxim V. Shuvalov, Anatolii N. Rykov, Igor F. Shishkov

Publikováno v: Structural Chemistry. 30:1993-2001

The molecular structure of thiosalicylamide (2-hydroxythiobenzamide) was investigated in the gas phase at 401 K by means of gas electron diffraction (GED) combined with quantum chemical (QC) calculations. Special attention was paid to the internal ro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ba6cd0e8baa15950a68c1189449410e8
https://doi.org/10.1007/s11224-019-01369-y

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Semiexperimental equilibrium structure of 1-methylisatin from gas-phase electron diffraction data and structural changes in isatin due to 1-methyl and 5-fluoro substituents as predicted by coupled cluster computations

Autor: Igor F. Shishkov, Kirill O. Nikolaenko, Alexander A. Oskorbin, Anatolii N. Rykov, Natalja Vogt, Alexander V. Belyakov

Publikováno v: Molecular Physics. 117:1850-1857

The molecular structure of 1-methylisatin (1) has been studied by gas-phase electron diffraction (GED) and quantum chemical computation up to the coupled cluster (CCSD(T)) level of theory. The semiexperimental equilibrium structure (Cs point group sy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1dc557cce84fa96f71fecf98eb3607b9
https://doi.org/10.1080/00268976.2018.1554193

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Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - A propellant ingredient

Autor: Vladimir V. Kuznetsov, Vitalii A. Losev, Artem V. Khakhalev, Alexander V. Belyakov, Aleksei B. Sheremetev, Anatolii N. Rykov, Igor F. Shishkov

Publikováno v: Journal of Molecular Structure. 1250:131669

The equilibrium molecular structure of the first pernitroheterocycle, 3,4-dinitrofurazan, in terms of the dynamic model with relaxation of all structural parameters, has been calculated for the first time using gas-phase electron diffraction (GED) wi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9d071a532e41366884f550a4323533c6
https://doi.org/10.1016/j.molstruc.2021.131669

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