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Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability / A. S. Fedorov [et al.] // Phys. Rev. Lett. - 2011. - Vol. 107, Is. 17. - Ст. 175506, DOI 10.1103/PhysRevLett.107.175506. - Cited References: 29. - S. I, P. V. A, and A. S. F gratefully acknowledge generous hospitality during their visits to Krasnoyarsk (S. I) and Fukui Institute for Fundamental Chemistry in Kyoto and Nagoya University (P. V. A and A. S. F) under support of the joint JSPS-RFBR travel grant 09-02-92107. This work was partially supported by National Science Council (grants NSC96-2113-M009-022-MY3 and NSC96-2113-M009-011-MY3) and Ministry of Education of Taiwan (MOE-ATU project), as well as by the JAEA Research fellowship (P. V. A). We thank the Institute of Computer Modeling (Siberian Division of RAS) and the Joint Supercomputer Center RAS for opportunity to use cluster computers for performing all calculations. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
CHEMICAL MOLECULAR-DYNAMICS
   C-60
   BUCKMINSTERFULLERENE
   MECHANISM
   ROAD
Кл.слова (ненормированные):
Carbon Nanostructures -- Kinetic factors -- Kinetic stability -- Thermal vibration -- Carbon nanotubes -- Fullerenes -- Isomers -- Kinetics
Аннотация: A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly correlated to the cleavage probability for the weakest bond of a given nanostructure. The application of the presented method to fullerenes and carbon nanotubes yields clear correlation to their experimentally observed relative isomer abundances. The general and simple formulation of the method ensures its applicability to other nanostructures for which formation is controlled by kinetic factors.

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Держатели документа:
[Fedorov, A. S.
Fedorov, D. A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Avramov, P. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Avramov, P. V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Nishimura, Y.
Irle, S.] Inst Adv Res, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Nishimura, Y.
Irle, S.] Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Witek, Henryk A.] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
[Witek, Henryk A.] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata Shirane, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan
Institute for Advanced Research, Department of Chemistry, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
Department of Applied Chemistry, Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nishimura, Y.; Irle, S.; Witek, H. A.
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Possible scheme of synthesis-assembling of fullerenes / F. N. Tomilin [et al.] // Phys. Solid State. - 2001. - Vol. 43, Is. 5. - P. 973-981, DOI 10.1134/1.1371387. - Cited References: 21 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   ISOMERS
   C-60
   C60
Аннотация: A new scheme of fullerene formation is proposed on the basis of the similarity between the experimentally detected carbon structures. According to experimental data, the microclusters of C(2) and C(10) are synthesized first and then either an intermediate nucleus cluster or an obtainable lower fullerene is assembled from them. A high-symmetry fullerene can be assembled with a high probability from a nucleus cluster with a "good" symmetry. The atomic and electronic structures of molecules such as C(36), C(60), C(70), and C(76) are analyzed. For C(36), the NMR spectra are calculated and compared with the experimental data. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk 660049, Russia
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Tech Univ, Krasnoyarsk 660074, Russia
ИФ СО РАН
ИХХТ СО РАН
Inst. of Chem. and Chem. Technology, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660049, Russian Federation
Kirenskii Inst. of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Krasnoyarsk Stt. Tech. University, Krasnoyarsk, 660074, Russian Federation

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.; Аврамов, Павел Вениаминович; Varganov, S. A.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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Electronic and atomic structures of the isomers of endohedral and exohedral fullerene complexes with two lithium atoms / A. A. Kuzubov [et al.] // Phys. Solid State. - 2001. - Vol. 43, Is. 9. - P. 1794-1799, DOI 10.1134/1.1402242. - Cited References: 21 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
VIBRATION-ROTATION BANDS
   INFRARED ROTATION
   C-60
   BUCKMINSTERFULLERENE
   ION
Аннотация: The electronic structures of all the possible isomers of endohedral and exohedral C(60) fullerene complexes with two lithium atoms are theoretically investigated. It is found that the electronic structures of these compounds are characterized by an impurity filled-level state determining the band gap. The location of the impurity state and, correspondingly, the band gap of the exohedral fullerene complexes depend on the coordination mode and the distance between the alkali metal ions. A similar dependence is observed for the total energy of the exohedral fullerene complex under investigation. (C) 2001 MAIK "Nauka/ Interperiodica".

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Держатели документа:
Krasnoyarsk State Tech Univ, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
ИХХТ СО РАН

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Varganov, S. A.; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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    Golovnev, N. N.
    Three isomers in a (hydrogen L-Cysteinato)-thallium(I): Crystal structure, spectroscopic and thermal properties / N. N. Golovnev, M. S. Molokeev, M. K. Lesnikov // Polyhedron. - 2019. - Vol. 173. - Ст. 114141, DOI 10.1016/j.poly.2019.114141. - Cited References: 37. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017–2019. X-ray data from single crystals and powder pattern were obtained with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS. . - ISSN 0277-5387
   Перевод заглавия: Три изомера в (H L-цистеин)-таллии(I): кристаллическая структура, спектроскопические и термические свойства
Кл.слова (ненормированные):
Cysteine -- Thallium -- Complex -- Isomers -- Structre
Аннотация: The isolation of thallium(I) complexes [Tl2(HCys)2]n (1) and [Tl4(HCys)4]n (2) {H2Cys = l-Cysteine} from aqueous solution by means of crystallization is reported herein. Polar crystals of 1 and 2 were crystallized in P21 and P212121 space groups respectively. Elemental analysis, XRD, IR, UV–Vis, TG-DSC and a single crystal X-ray diffraction were applied for characterizing the compounds. Linkage isomers 1 and 2 have 1D and 2D coordination polymeric structures respectively. The lone pair electrons of thallium(I) in 1–2 are stereo-chemically active. In 1, each of two independent Tl+ ions is coordinated by three HCys− ions forming TlS3O irregular polyhedron that is linked to each other by vertexes in an infinite chain. In 2, four independent Tl+ ions are coordinated by HCys− ions through S and O atoms, forming Tl1S3O2, Tl2S4, Tl3S3, Tl4S3 irregular polyhedrons. The crystallographic independent HCys− ions are linked to the metal ion differently, two are μ3-S,S,S-, one is μ4-O,S,S,S-, and one is μ4-O,O',S,S,S-coordinated ligands. The amine group of compounds 1 and 2 is in the form of an ammonium ion (–NH3+). The structures of 1–2 are stabilized by NH⋯O hydrogen bonds, thallophilic Tl⋯Tl and anagostic Tl⋯HC interactions. The spectroscopic and thermal properties of compounds were analyzed.

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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, 660041, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Bld. 38 Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Department of Engineering Physics and Radioelectronic, Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, 660041, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Seryshev Str., Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Lesnikov, M. K.
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    Structure and vibrational spectroscopy of C82 fullerenol valent isomers: An experimental and theoretical joint study / F. N. Tomilin, P. V. Artyushenko, I. A. Shchugoreva [et al.] // Molecules. - 2023. - Vol. 28, Is. 4. - Ст. 1569, DOI 10.3390/molecules28041569. - Cited References: 57. - Synthesis and spectroscopic study of the Gd@C82OxHy complexes were supported by the Ministry of Science and Higher Education of the Russian Federation under project FWES-2022-0005. Molecular design of the fullerene derivatives was supported by the National Research Foundation of the Republic of Korea, grant NRF 2021R1A2C1010455. DFTB3 electronic structure calculations were supported by Project FSWM-2020-0033 of the Russian Ministry of Science and Education . - ISSN 1420-3049
   Перевод заглавия: Структура и колебательная спектроскопия валентных изомеров фуллеренола C82: совместное экспериментальное и теоретическое исследование
Кл.слова (ненормированные):
C82 -- Gd endohedral complexes -- biomedical applications -- fullerenols -- DFTB3 electronic structure calculations -- IR spectra
Аннотация: Gd@C82OxHy endohedral complexes for advanced biomedical applications (computer tomography, cancer treatment, etc.) were synthesized using high-frequency arc plasma discharge through a mixture of graphite and Gd2O3 oxide. The Gd@C82 endohedral complex was isolated by high-efficiency liquid chromatography and consequently oxidized with the formation of a family of Gd endohedral fullerenols with gross formula Gd@C82O8(OH)20. Fourier-transformed infrared (FTIR) spectroscopy was used to study the structure and spectroscopic properties of the complexes in combination with the DFTB3 electronic structure calculations and infrared spectra simulations. It was shown that the main IR spectral features are formed by a fullerenole C82 cage that allows one to consider the force constants at the DFTB3 level of theory without consideration of gadolinium endohedral ions inside the carbon cage. Based on the comparison of experimental FTIR and theoretical DFTB3 IR spectra, it was found that oxidation of the C82 cage causes the formation of Gd@C82O28H20, with a breakdown of the integrity of the parent C82 cage with the formation of pores between neighboring carbonyl and carboxyl groups. The Gd@C82O6(OOH)2(OH)18 endohedral complex with epoxy, carbonyl and carboxyl groups was considered the most reliable fullerenole structural model.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia
Laboratory for Digital Controlled Drugs and Theranostics, Federal Research Center Krasnoyarsk Scientific Center of the Siberian Branch of the RAS, Krasnoyarsk 660036, Russia
Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia
Department of Physics, Tomsk State University, Tomsk 634050, Russia
Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Artyushenko, P. V.; Shchugoreva, I. A.; Rogova, A. V.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Shestakov, N. P.; Шестаков, Николай Петрович; Tchaikovskaya, O. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.
}
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