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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Gerasimova M. A., Belash I. M., Zolotov A. O., Molokeev M. S.
Заглавие : Yellow-orange emission in Sb3+-doped hexakis(thiocarbamidium) hexabromoindium(III) tribromide
Колич.характеристики :9 с
Место публикации : Inorg. Chem. - 2024. - Vol. 63, Is. 20. - P.9175-9183. - ISSN 00201669 (ISSN), DOI 10.1021/acs.inorgchem.4c00555. - ISSN 1520510X (eISSN)
Примечания : Cited References: 53. - This work was supported by the Russian Science Foundation, project No. 24-43-00006
Аннотация: A luminescent zero-dimensional organic–inorganic hybrid indium halide (TUH)6[In1–xSbxBr6]Br3 (TU = thiourea, 0 ≤ x ≤ 0.0998) was synthesized via the solvothermal method. In structures, resolved by single-crystal X-ray diffraction, isolated distorted [InBr6]3– and [SbBr6]3– octahedra are linked to organic TUH+ cations by intermolecular N–H···Br and N–H···S hydrogen bonds. The crystals were characterized by elemental analysis, TG-DSC, powder X-ray diffraction, FTIR analysis, and steady-state absorption and photoluminescence spectroscopy. (TUH)6[In1–xSbxBr6]Br3 exhibits a broadband yellow-orange emission centered at 595–602 nm with a half-width of 141–149 nm (0.48–0.52 eV) and a large Stokes shift of 232–238 nm (1.33–1.35 eV). This emission can be attributed to the self-trapped exciton emission of triplet states of the octahedral anion [SbBr6]3– or [InBr6]3–. Two possible emission mechanisms were discussed. Doping with Sb3+ leads to a significant increase in photoluminescence quantum yield from 25.7 at x = 0 to 48.4% at x = 0.0065, when excited at 365 nm, indicating the potential use of (TUH)6[In1–xSbxBr6]Br3 compounds in the field of photonics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Gerasimova M. A., Molokeev M. S., Plyaskin M. E., Baronin M. E.
Заглавие : Photoluminescence of pefloxacindi-ium manganese(II) and zinc(II) tetrahalides
Место публикации : J. Mol. Struct. - 2022. - Vol. 1248. - Ст.131468. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2021.131468
Примечания : Cited References: 42. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20-43-240007. Authors thank the Centre for Equipment Joint User of School of Petroleum and Natural Gas Engineering of Siberian Federal University, Institute of Chemistry and Chemical Technology SB RAS for their technical support
Аннотация: Mn2+-based hybrid materials have become the hotspot of current research studies owing to their high photoluminescence quantum yield (PLQY), low-cost, environmental friendliness and stability. For the first time, we report the hydrothermal synthesis of two lead-free zero-dimensional luminescent organic-inorganic hybrid compounds, PefH2[MnBr4] (1) and PefH2[MnCl4] (2) (Pef = pefloxacin). They were characterized by elemental analysis, TG-DSC, single-crystal and powder XRD. Compounds 1–2 exhibit a distorted tetrahedral geometry around the manganese(II) metal center, which is isolated from the same centers by bulky pefloxacindi-ium (PefH22+) ions with a Mn···Mn distance of 7.3 Å. Their structures are stabilized by N—H···O, O—H···X (X = Br, Cl), C—H···O and C—H···X hydrogen bands and π–π stacking interaction. Thermal decomposition starts at T › 230°С for 1 and T › 210°С for 2 and proceeds for several stages. Upon UV excitation compounds exhibit a bright green emission with a moderate PLQY of 45% for 1 and 30% for 2. The influence of the halide ion and metal ion on the photoluminescence properties of isostructural compounds PefH2[MX4] (M = Mn, Zn and X = Br, Cl) is discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Su B., Song G., Molokeev M. S., Golovnev N. N., Lesnikov M. K., Lin Z., Xia Z.
Заглавие : Role of metal-chloride anions in photoluminescence regulations for hybrid metal halides
Место публикации : J. Phys. Chem. Lett. - 2021. - Vol. 12, Is. 7. - P.1918-1925. - ISSN 19487185 (ISSN), DOI 10.1021/acs.jpclett.1c00182
Примечания : Cited References: 40. - This work is supported by the National Natural Science Foundation of China (51961145101 and 51972118), the Fundamental Research Funds for the Central Universities (D2190980), the Guangzhou Science & Technology Project (202007020005), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program (2017BT01X137). This work is also funded by RFBR according to the research project No. 19-52-80003
Аннотация: Organic–inorganic hybrid metal halides with emissive organic cations are of great interest due to their structural diversity and interesting photophysical properties. Here, we assemble emissive organic cations (EnrofloH22+) with different metal–chloride anions (Pb2Cl62– to Bi2Cl104– to SnCl62–) to form the new single crystal phases, and thus the photoluminescence properties of the metal halides, including Stokes shift, full width at half-maximum (FWHM), and photoluminescence quantum yield (PLQY) have been studied accordingly. (EnrofloH2)SnCl6·H2O, as an example, possesses narrow FWHM and high PLQY, which are caused by the strong π–π stacking and inter- and intramolecular hydrogen bonds interactions. Compared with EnrofloH22+ cation in solution, the interactions generate a restraining effect and increase the rigid degree of EnrofloH22+ cation in the bulk single crystals. Our work clarifies the photophysical properties of the EnrofloH22+ organic cations by constructing the inter- and intramolecular interactions and boosts the further study of organic–inorganic hybrid metal halides materials with different luminescence mechanisms.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Vasiliev A. D., Demina A. V.
Заглавие : Structure of two novel fluoroquinolone salts
Место публикации : J. Struct. Chem. - 2021. - Vol. 62, Is. 2. - P.236-243. - ISSN 00224766 (ISSN), DOI 10.1134/S0022476621020074
Примечания : Cited References: 23. - The reported study was funded by RFBR, project number 19-52-80003
Аннотация: Fluoroquinolone compounds with the composition CfH2+2, 2Cl–, H2O (CfH2Cl2·H2O (I)) and 4LevoH2+2, 3[SnCl6]2–, 2Cl–, 2H2O ((LevoH2)4[SnCl6]3Cl2·2H2O (II)) (Cf is ciprofloxacin, Levo is levofloxacin) are prepared. Their structures are determined by XRSCD. Crystals I are monoclinic: a = 8.6389(11) Å, b = 14.5486(19) Å, c = 14.8605(19) Å, β = 91.914(3)°, V = 1866.7(4) Å3, space group P21/c, Z = 4. Crystals II are triclinic: a = 12.4821(8) Å, b = 13.8144(8) Å, c = 15.2342(9) Å, α = 84.360(1)°, β = 79.265(1)°, γ = 74.038(1)°, V = 2478.3(3) Å3, space group P1, Z = 1. The structures are stabilized by multiple hydrogen bonds. The photoluminescent properties and thermal stability of compound I are considered.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Aleksandrovsky A. S., Gerasimova M. A., Tomilin F. N., Mironov V. A., Demina A. V., Xia Z., Molokeev M. S.
Заглавие : Luminescent zero-dimensional hybrid lead thiohalide nanostructures for high quantum yield and broadband excitation
Место публикации : ACS Appl. Nano Mat. - 2021. - Vol. 4, Is. 4. - P.3654-3663. - ISSN 25740970 (ISSN), DOI 10.1021/acsanm.1c00162
Примечания : Cited References: 55. - This work is supported by the RFBR according to the research project No. 19-52-80003. This work is also supported by the National Natural Science Foundation of China (51961145101). V.M. thanks Russian Foundation for Basic Research (project number 19-03-00043) for funding. The use of equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS” is acknowledged. The authors thank JSCC RAS for providing computational resources
Аннотация: Luminescent trans-[Pb(DMTU-S)4Cl2] (DMTU: N,N′-dimethylthiourea) was designed and prepared via either mechanochemical or solvothermal methods, and the structures of DMTU and trans-[Pb(DMTU-S)4Cl2] have been resolved using X-ray single-crystal diffraction. Upon excitation over broadband covering the range from 450 to 250 nm, trans-[Pb(DMTU-S)4Cl2] shows yellow-green emission peaking at 549 nm with a spectral width of 110 nm, which is assigned to the triplet–singlet transition of Pb2+ ions within distorted heterogeneous S4Cl2 octahedra. The broadband excitation comprised singlet–singlet transitions of Pb2+ ions and energy transfer from orbitals involving those of organic ligands. Simultaneous analysis of the luminescent bandwidth and Stokes shift gives for Pb2+ ions in S4Cl2 octahedra the value of the Huang–Rhys parameter S = 4.25 and the energy of phonon involved in the formation of the luminescence spectrum of the order of 90 meV. Quantum yield as high as 91% is detected for excitation at 365 nm. This high quantum yield indicates the absence of noticeable concentration quenching at an average distance of 9.4 Å between the Pb2+ ions within the structure of trans-[Pb(DMTU)4Cl2]. The weak spin–orbit intersystem crossing is deduced from a high photoluminescence quantum yield (PLQY) value. Time dependent-density functional theory (TD-DFT) calculations of the nanocluster indicate the red shift of absorption bands in Pb(DMTU)4Cl2 with respect to parent DMTU. The high-performance photoluminescence and stability demonstrated promising applications in photonics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K., Demina A. V., Patrin G. S.
Заглавие : Two new Cu(II) and Ni(II) 1,10-phenanthroline complexes with anions of barbituric acids in the outer sphere: Synthesis, structure, spectroscopic, magnetic and thermal properties
Место публикации : J. Mol. Struct. - 2020. - Vol. 1219. - Ст.128526. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2020.128526
Примечания : Cited References: 40. - The study was funded by RFBR according to the research project № 19-52-80003 . X-ray data from single crystals were obtained with use the analytical equipment of Baikal Center of collective use of SB RAS and powder pattern were obtained with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS
Аннотация: Two new complexes [Cu(Phen)2(H2O)](Hba)2∙3H2O (1) and [Ni(Phen)3](Htba)2]∙Phen∙2H2O (2) (Phen = 1,10-phenanthroline, Hba− = barbiturate ion, Htba− = thiobarbiturate ion) have been synthesized and characterized by elemental analysis, single-crystal and powder XRD, magnetic measurements, TG-DSC, FT-IR, and Vis absorption spectra. Complex 1 shows a distorted square pyramidal geometry around the copper (II) metal center. The coordination around the Ni atom is a distorted octahedron NiN6. The 3D and 2D supramolecular structures of 1 and 2 are formed respectively by intermolecular H-bonds. Two N–H⋯O hydrogen bonds in 1, and N–H⋯O, N–H⋯S hydrogen bonds in 2 form infinite chains. As a result of π–π interactions, similar 4-membered zigzag chains in structures 1 and 2 respectively are formed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Samoilo A. S.
Заглавие : Hydrates of lanthanide(III) 2-thiobarbiturates: synthesis, structure, and thermal decomposition
Место публикации : Russ. J. Inorg. Chem. - 2020. - Vol. 65, Is. 7. - P.999-1005. - ISSN 00360236 (ISSN), DOI 10.1134/S0036023620070098
Примечания : Cited References: 22. - This study was financially supported by the Russian Foundation for Basic Research within scientific project no. 19-52-80003
Аннотация: The hydrates Ln(Htba)3 ∙ 3H2O (Ln = Yb (I), Er (II), Ho (III); Н2tba = 2-thiobarbituric acid), Ln(Htba)3 ∙ 2H2O and Ln(Htba)3 ∙ 8H2O were crystallized from aqueous solutions. According to single-crystal X-ray diffraction analysis data, the structure of monoclinic crystals of isostructural complexes I–III was [Ln2(H2O)6(μ2-Htba-О,O')4(Htba-О)2]n. The formation of isostructural Ln(Htba) ∙ 2H2O (Ln = La, Ce, Eu, Yb, Lu), Ln(Htba)3 ∙ 8H2O (Ln = Eu, Tb, Ho, Yb) and Y(Htba)3 ∙ nH2O (n = 2, 8) was confirmed by the comparison of X-ray diffraction patterns, and their composition was determined by elemental and thermal analyses. The stability of crystal hydrates under heating in an air atmosphere and in contact with their saturated solutions was studied.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova, I., V, Lesnikov M. K.
Заглавие : Crystal Structure of Norfloxacinium and 2,2 '-Bipyridyl-1 '-Ium 2-Thiobarbiturates
Коллективы : RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]
Место публикации : J. Struct. Chem. - 2020. - Vol. 61, Is. 10. - P.1639-1647. - ISSN 0022-4766, DOI 10.1134/S0022476620100170. - ISSN 1573-8779(eISSN)
Примечания : Cited References: 33. - The reported study was funded by RFBR, project number 19-52-80003
Предметные рубрики: THERMAL-STABILITY
ACID
FORMS
Аннотация: Organic salts with the composition NfH2(Htba)·6H2O (I) and BipyH(Htba)·2H2O (II) (Н2tba is 2-thiobarbituric acid, NfH is norfloxacin and Bipy is 2,2′-dipyridyl) are prepared. Their structures are determined by XRD (CCDC cif-file No. 1967494-1967495). Crystals I are triclinic: a = 11.8821(4) Å, b = 11.9959(5) Å, c = 12.0038(4) Å, α = 119.835(1)°, β = 107.691(1)°, γ = 95.237(1)°, V = 1351.80(9) Å3, space group P-1, Z = 2. Crystals II are monoclinic: a = 7.9587(2) Å, b = 19.6272(4) Å, c = 10.1118(2) Å, β = 98.118(1)°, V = 1563.71(6) Å3, space group P21/n, Z = 4. The structures are stabilized by numerous hydrogen bonds and π–π interactions involving Нtba−, NfH+2, and BipyH+ ions. Thermal decomposition of these compounds in air includes dehydration and oxidative degradation stages.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Structure of Barbituratobis(2,2'-Dipyridyl)copper(II) Heptahydrate
Коллективы : Ministry of Education and Science of the Russian Federation [4.7666.2017/BCh]
Место публикации : Russ. J. Coord. Chem. - 2019. - Vol. 45, Is. 8. - P.569-572. - ISSN 1070-3284, DOI 10.1134/S1070328419080037. - ISSN 1608-3318(eISSN)
Примечания : Cited References: 25. - This work was supported by the Ministry of Education and Science of the Russian Federation in the framework of the state task for the Siberian Federal University for 2017-2019 (4.7666.2017/BCh).
Предметные рубрики: IONIC CO-CRYSTALS
BARBITURIC-ACID
COMPLEXES
STATE
Аннотация: The structure of the complex [Cu(Bipy)2(BA)] ∙ 7H2O (I), where Bipy is 2,2'-dipyridyl, and BA2– is the barbituric acid anion (H2BA), is determined (CIF file CCDC no. 1887338). The thermal decomposition and IR spectrum of complex I are studied. The crystals are orthorhombic: a = 26.118(3), b = 27.685(3), c = 15.683(2) Å, V = 11 370(2) Å3, space group Fdd2, Z = 16. The discrete structure of the polar crystal consists of neutral [Cu(Bipy)2(BA)] particles and molecules of crystallisation water . The Cu2+ ion is bound to the N atoms of two bidentate Bipy molecules and the N atom of the BA2− ion at the vertices of the trigonal bipyramid CuN5. Compound I is the first example of the metal complex only with the N-coordinated anions of barbituric acid (BA2−, НBA−). The structure is stabilized by hydrogen bonds O−H∙∙∙O and N−H∙∙∙O to form a three-dimensional network with the π–π interaction between the Bipy molecules. The compound begins to lose water at ~50°С and is completely dehydrated above 200°С.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K., Samoilo A. S.
Заглавие : Structure of bis(2-Thiobarbiturate)Tris (2,2-Bipyridyl)Nickel(II) Hexahydrate
Место публикации : J. Struct. Chem. - 2019. - Vol. 60, Is. 1. - P.111-116. - ISSN 00224766 (ISSN) , DOI 10.1134/S0022476619010153
Примечания : Cited References: 15. - The work was performed within the State Task of the Ministry of Education and Science of the RF to the Siberian Federal University for 2017-2019 (4.7666.2017/BCh) using the equipment of the Baikal Analytical Center for Collective Use, the Siberian Branch of the RAS.
Аннотация: The [Ni(Bipy)3](Htba)2·6H2O (I) complex (Bipy is 2,2′-bipyridyl, H2tba is 2-thiobarbituric acid) is synthesized and its structure is determined by single crystal XRD (cif-file CCDC No. 1836529). The crystals of I are monoclinic: a = 13.6618(6) Å, b = 23.9441(9) Å, c = 25.4335(8) Å, β = 93.091(1)°, V = 8307.7(5), space group P21/c, Z = 8. Via multiple intermolecular N–H⋯O, O–H⋯O, and C–H⋯S hydrogen bonds (HBs), the Htba− ions and water molecules form channels within which [Ni(Bipy)3]2+ cations are located. The Bipy molecules and the Htba− ions are involved in C–H⋯O HBs and the π−π interaction. The results of the thermal analysis and IR spectroscopy agree with the single crystal XRD data.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Crystallographic, thermal and spectroscopic characterization of the anhydrous thiourea−barbituric acid and thiourea−2-thiobarbituric acid co-crystals
Место публикации : J. Mol. Struct. - 2019. - Vol. 1176. - P.865-870. - ISSN 00222860 (ISSN) , DOI 10.1016/j.molstruc.2018.09.035
Примечания : Cited References: 28
Ключевые слова (''Своб.индексиров.''): barbituric acid--2-thiobarbituric acid--thiourea--x-ray diffraction--infrared spectroscopy
Аннотация: Thiourea (Tu) crystallizes with barbituric acid (H2ba) and 2-thiobarbituric (H2tba) in the aqueous solution to yield co-crystals H2ba∙Tu (1) and H2tba∙Tu (2). Powder of 1 was also obtained from individual compounds via kneading with H2O. The structure of compounds was solved by the X-ray single crystal diffraction technique. In 1–2, NH⋯O, NH⋯S, CH⋯S and CH⋯O hydrogen bonds form the different 3D nets. In structure 1, centrosymmetric dimers of H2ba and Tu molecules are formed by two NH⋯O and NH⋯S hydrogen bonds, respectively. These dimers alternate in one-dimensional tapes. In compound 2, the same molecules are not bound by hydrogen bonds. Here, infinite chains are formed consisting of alternating molecules of H2tba and Tu. In these chains, each of the molecules is connected to the other by two NH⋯S hydrogen bonds. The compounds have been characterized by powder XRD, TG-DSC, and FT-IR.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Crystal Structure of Three Ionic Compounds of Levofloxacin
Место публикации : J. Struct. Chem. - 2019. - Vol. 60, Is. 12. - P.1959-1964. - ISSN 00224766 (ISSN), DOI 10.1134/S0022476619120114
Примечания : Cited References: 13. - The work was performed within the State Task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University for 2017-2019 (4.7666.2017/BCh)
Аннотация: The structures of three ionic compounds of levofloxacin (LevoH or Ci18H20FN3O4) − LevoH3[CoCl4]-H2O (I), LevoH3[ZnBr4]·H2O (II), LevoH3[CuBr4]-H2O·(III) are determined. The crystals of I-III are monoclinic; in compound III, the particles are packed so that the direction of the screw axis does not coincide with the largest unit cell parameter. The asymmetric unit of the unit cell contains two LevoH32+ and CoCl42− ions and two crystallization water molecules in I; two LevoH32+ and MBr42− (M = Cu, Zn) ions and two crystallization water molecules in II and III. The absolute structure of the crystals and the configuration of the chiral center of the levofloxacinium cation S are determined. The structures are stabilized by multiple hydrogen bonds, X−Y π and π-π interactions.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova, I., V
Заглавие : Structure and Thermal Decomposition of Nd(III), Gd(III) and Tb(III) 2-Thiobarbiturates
Коллективы : Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [4.7666.2017/BCh]
Место публикации : Russ. J. Inorg. Chem. - 2019. - Vol. 64, Is. 9. - P.1146-1151. - ISSN 0036-0236, DOI 10.1134/S0036023619090134. - ISSN 1531-8613(eISSN)
Примечания : Cited References: 21. - The work was performed as part of the State Assignment of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University in 2017-2019. (4.7666.2017/BCh). The powder X-ray diffraction studies were performed using the equipment at the Baikal and Krasnoyarsk Centers for Collective Use of the Siberian Branch of the Russian Academy of Sciences.
Предметные рубрики: CRYSTAL-STRUCTURE
TRANSFORMATION
Аннотация: Complexes [Ln2(H2O)6(μ2-Htba−O,O')4(Htba−O)2]n (Ln = Tb (I), Gd (II), Nd (III); and H2tba is thiobarbituric acid) have been synthesized. According to single-crystal X-ray diffraction, monoclinic crystals of I–III are isostructural. They contain three independent Htba– ions (one terminal and two bridging) and two independent Ln3+ ions. Six Htba– ligands (two terminal and four O,O'-bridging) and two water molecules are coordinated to one Ln3+ ion, and four O,O'-bridging Htba– ions and four water molecules are coordinated to the other Ln3+ ion to form square antiprisms. The antiprisms are bound by Htba– bridging ions into layers. Numerous hydrogen bonds and π–π interactions stabilize the structures of the compounds. Thermal decomposition of complexes I and II performed in air results in mixtures of oxides and oxysulfates, whereas complex III forms Nd2O2SO4.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K.
Заглавие : Three isomers in a (hydrogen L-Cysteinato)-thallium(I): Crystal structure, spectroscopic and thermal properties
Место публикации : Polyhedron. - 2019. - Vol. 173. - Ст.114141. - ISSN 02775387 (ISSN) , DOI 10.1016/j.poly.2019.114141
Примечания : 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.
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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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Structure of the oxonium compound of pefloxacinium hexachloridostannate(IV)
Коллективы : Ministry of Education of the Russian Federation [4.7666.2017/BCh]; Siberian Federal University [4.7666.2017/BCh]
Место публикации : J. Struct. Chem. - 2018. - Vol. 59, Is. 3. - P.641-645. - ISSN 0022-4766, DOI 10.1134/S0022476618030198. - ISSN 1573-8779(eISSN)
Примечания : Cited References: 13. - The work was performed within the State Contact of the Ministry of Education of the Russian Federation and the Siberian Federal University in 2017-2019 (4.7666.2017/BCh)
Предметные рубрики: ANTIBACTERIAL AGENTS
QUINOLONE
Ключевые слова (''Своб.индексиров.''): pefloxacinium cation--oxonium cation--chloride ion--hexachloridostannate(iv) anion--ionic compound--crystal structure
Аннотация: The structure of tris{hexachloridostannate(IV)}-hexachloride-tetrakis(pefloxacinium)-tetraoxonium undecahydrate (CCDC 1551760) 4PefH 3 2+ , 4H3O+, 3SnCl 6 2− , 6Cl−, 11H2O (I), (PefH is pefloxacin) is determined. The I crystals are triclinic: a = 13.5474(10) Å, b = 15.2859(11) Å, c = 15.6586(11) Å, α = 94.467(1)°, β = 105.477(1)°, γ = 111.560(1)°, V = 2849.9(4) Å3, space group Pī, Z = 1. The structure is stabilized by multiple intermolecular hydrogen bonds and π–π-interactions between the PefH32+ ions.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Novel 1,3-diethyl-2-thiobarbiturates of 2,2′-bipyridine and 1,10-phenanthroline: Synthesis, crystal structure and thermal stability
Место публикации : J. Mol. Struct. - 2018. - Vol. 1171. - P.488-494. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2018.06.035
Примечания : Cited References: 43. - 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 and RFBR according to research projects 17-52-53031. X-ray data from single crystals were obtained with using the analytical equipment of Baikal Center of collective use of SB RAS and with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS.
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--1,10-phenanthroline--2,2′-bipyridine--salt--salt co-crystal--infrared spectroscopy--thermal stability
Аннотация: Co-crystallization of 1,3-diethyl-2-thiobarbituric acid (HDetba) with 2,2′-bipyridine (Bipy) and 1,10-phenanthroline (Phen) results in preparing a salt co-crystal, BipyH(Detba)(HDetba) (1), and the salt, PhenH(Detba)·H2O (2). The compounds are characterized by single–crystal and powder X–ray diffraction and TG-DSC. The nitrogen atoms of BipyH+ adopt a cis conformation and the N–C–C–N torsion angle is −17.3(1)º. There are six intermolecular hydrogen bonds O–H⋯O, N–H⋯O, C–H⋯O and C–H⋯S in (1) which form a 2D plane network. One Detba– ion and one HDetba molecule form a pair by means of O–H⋯O hydrogen bonds. Detba− anions in (2) do not form dimers, they are connected by N–H⋯O, C–H⋯S, and C–H⋯O hydrogen bonds only with PhenH+ cations and water molecules which form a 3D net. Different π−π interactions between the rings are found in (1)−(2).
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Atuchin V. V.
Заглавие : Two salts and the salt cocrystal of ciprofloxacin with thiobarbituric and barbituric acids: The structure and properties
Место публикации : J. Phys. Org. Chem. - 2018. - Vol. 31, Is. 3. - Ст.e3773. - ISSN 08943230 (ISSN), DOI 10.1002/poc.3773
Примечания : Cited References: 58. - The study was performed 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 to 2019. The reported study was funded by RFBR according to research projects 16-52-48010 and 17-52-53031. The X-ray data from single crystals were obtained with the use of the analytical equipment from the SB RAS Krasnoyarsk Center of collective use.
Ключевые слова (''Своб.индексиров.''): barbituric and thiobarbituric acids--ciprofloxacin--infrared spectroscopy--salt cocrystal--thermal stability--x-ray diffraction
Аннотация: Ciprofloxacin (CfH, C17H18FN3O3) crystallizes with 2-thiobarbituric (H2tba) and barbituric acid (H2ba) in the aqueous solution to yield salt CfH2(Htba)·3H2O (1), salt cocrystal CfH2(Hba)(H2ba)·3H2O (2), and salt CfH2(Hba)·H2O (3). The compounds are structurally characterized by the X-ray single-crystal diffraction. The numerous intermolecular hydrogen bonds N–H⋯O and O–H⋯O formed by water molecules, Htba−/Hba− and CfH2+ ions, and H2ba molecules stabilize the crystal structures of 1 to 3. Hydrogen bonds form a 2D plane network in the salts of 1 and 3 and a 3D network in the salt cocrystal of 2. There are different π-π interactions in 1 to 3. The compounds have been characterized by powder X-ray diffraction, thermogravimetry/differential scanning calorimetry, and Fourier transform infrared spectroscopy. The compounds dehydration ends at 130°C to 150°C, and their oxidative decomposition is observed in the range of 250°C to 275°C.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K.
Заглавие : Crystal Structure and Properties of Levofloxacinium 2-Thiobarbiturate Trihydrate
Коллективы : Ministry of Education and Science of the Russian Federation [4.7666.2017/BCh]
Место публикации : J. Struct. Chem. - 2018. - Vol. 59, Is. 3. - P.646-651. - ISSN 0022-4766, DOI 10.1134/S0022476618030204. - ISSN 1573-8779(eISSN)
Примечания : Cited References: 20. - The work was performed within the State Task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University for 2017-2019 (4.7666.2017/BCh).
Предметные рубрики: CIPROFLOXACIN
MONOHYDRATE
QUINOLONE
ACID
Ключевые слова (''Своб.индексиров.''): levofloxacin--2-thiobarbituric acid--salt--crystal structure--absolute--structure--thermal stability--ir spectrum
Аннотация: The structure of levofloxacinium 2-thiobarbiturate trihydrate LevoH 2 + Htba–·3H2O (I) (LevoH is levofloxacin, H2tba is 2-thiobarbituric acid) is determined (CIF file CCDC No. 1547466); its thermal decomposition and IR spectrum are studied. The crystals of I are triclinic: a = 8.670(1) Å, b = 9.605(1) Å, c = 15.786(2) Å, α = 89.144(5)°, β = 88.279(5)°, γ = 76.068(5)°, V = 1275.4(3) Å3, space group P1, Z = 2. The unit cell of I contains two LevoH 2 + ions, two Htba– ions, and six H2O molecules. The absolute structure of the crystal and the configuration of the chiral center in a levofloxacin molecule S are determined. Experiments for generating the second optical harmonics gave a positive result. Intermolecular hydrogen bonds (HBs) N–H···O and O–H···O in I form a bilayer system along the ab diagonal with hydrophilic moieties within a layer and hydrophobic moieties directed outward. The structure is stabilized by multiple HBs and the π–π interaction between the Htba–and LevoH 2 + ions and between the LevoH 2 + ions.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K.
Заглавие : Structure of potassium and cesium barbiturates
Коллективы : Ministry of Education and Science [4.7666.2017/BCh]
Место публикации : Russ. J. Inorg. Chem. - 2018. - Vol. 63, Is. 10. - P.1315-1321. - ISSN 0036-0236, DOI 10.1134/S0036023618100078. - ISSN 1531-8613(eISSN)
Примечания : Cited References: 25. - This work was performed within the state task from the Ministry of Education and Science to the Siberian Federal University in 2017-2019 (4.7666.2017/BCh).
Предметные рубрики: CRYSTAL-STRUCTURE
THERMAL-PROPERTIES
1,3-DIETHYL-2-THIOBARBITURATE
Ключевые слова (''Своб.индексиров.''): potassium and cesium barbiturates--synthesis--structure--thermal decomposition
Аннотация: The structures of catena-[K(μ6-Hba−O,O,O,O′,O′,O″)] (I) and catena-[Cs(μ6-Hba–O,O,O′,O′,O″,O″)] (II), where Н2ba is barbituric acid C4H4N2O3, were characterized by powder X-ray diffraction. Crystallographic data: a = 14.1603 (4) Å, b = 3.68977 (9) Å, c = 10.9508 (3) Å, β = 82.226 (1)°, V = 566.90 (3) Å3, space group P21/n, Z = 4 for I; a = 14.652 (1) Å, b = 11.7275 (7) Å, c = 3.8098 (3) Å, β = 79.140 (6)°, V = 642.90 (8) Å3, space group C2/m, Z = 4 for II. The structural topologies of alkali metal complexes with barbituric acid and some its derivatives were compared. The thermal stability of complexes I and II in an air atmosphere was studied.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Crystal structures of [Cu2(2,2′-bipyridine-N,N′)2(H2O)2(μ2-OH)2](barbiturate)2·2H2O and [Cu(2,2′-bipyridine-N,N′)(H2O)(barbiturate-O)Cl]·2H2O
Место публикации : Inorg. Chem. Commun. - 2018. - Vol. 97. - P.88-92. - ISSN 13877003 (ISSN), DOI 10.1016/j.inoche.2018.09.011
Примечания : Cited References: 32
Ключевые слова (''Своб.индексиров.''): copper(ii)--barbituric acid--2,2′-bipyridine--x-ray diffraction--thermal stability
Аннотация: Two mixed-ligand Cu(II) complexes [Cu2(Bipy)2(H2O)2(OH)2](Hba)2·2H2O (1) and [Cu(Bipy)(H2O)(Hba)Cl]·2H2O (2) (Bipy = 2,2′-bipyridine and Hba− = barbiturate anion) were synthesized and structurally characterized by single crystal X-ray diffraction. In 1, structural data revealed distorted square-pyramidal geometry for each of two crystallographic independent copper(II) atom with the basal plane formed by two nitrogen atoms of the 2,2′-bipyridine ligand and two oxygen atoms of bridging hydroxo groups. The apical positions are filled by the oxygen atoms from a water molecule. In 2, the Cu atom is also in distorted square pyramidal geometry, where the equatorial sites are occupied by two N atoms of one Bipy ligand, one O atom of the barbiturate ion and one chloride ion and the apical position by one aqua ligand. Numerous intermolecular hydrogen bonds O–H⋯O, N–H⋯O, C–H⋯O in the structures 1–2 and in addition O–H⋯Cl, C–H⋯Cl in the structure 2 form the 3D networks. Topological analysis showed that these H-bonded networks are new. An additional factor that plays a role in the crystal packing of the discussed complexes is the π-π stacking interaction between the aromatic rings of Hba− and Bipy forming infinite chains –Hba–Bipy–Bipy–Hba–. The spectroscopic and thermal properties of compounds were analyzed.
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