M.-T. Zhu, Y.-C. Chen, Yan Jiang, Bao-Yi Hu, J.-R. Zhou, C. Ni
This article presents a study on the synthesis and character of a new organic-inorganic hybrid [4FBzTPP]2[CuBr4](1) ([4FBzTPP]+ is 4-fluorobenzyltriphenylphosphinium) by XRD, SEM, FT-IR and UV-Vis. The XRD analysis showed that the hybrid 1 belongs to the triclinic space group P21 with b = 8.8600(10) Å, c = 16.4867(17) Å, α = 16.639(2) °, β = 96.342(4) °, V = 2415.6(5) Å3, and Z = 2. The hybrid consists of two [4FBzTPP]+ cations and one [CuBr4]2– anion, and the [CuBr4]2– exhibits a twisted tetrahedral coordination geometry with the average bond length between Cu−Br is 2.393 Å. The 3D network structure of 1 is formed by electrostatic terms and other intermolecular interactions. The hybrid material undergoes a direct optical transition and has energy gap values of 1.66 eV and 2.18 eV, indicating its potential as a semiconductor material for optical research. The hybrid material undergoes a direct optical transition and has energy gap values of 1.66 eV and 2.18 eV, showing that the hybrid material is a potential semiconductor material for optical research. In addition, the compound exhibited good antibacterial activity against E. coli and S. aureus.
{"title":"SYNTHESES, CHARACTERIZATION, CRYSTAL STRUCTURES AND ANTIMICROBIAL PROPERTIES OF A NEW ORGANIC−INORGANIC HYBRID [4FBzTPP]2[CuBr4]","authors":"M.-T. Zhu, Y.-C. Chen, Yan Jiang, Bao-Yi Hu, J.-R. Zhou, C. Ni","doi":"10.26902/jsc_id128474","DOIUrl":"https://doi.org/10.26902/jsc_id128474","url":null,"abstract":"This article presents a study on the synthesis and character of a new organic-inorganic hybrid [4FBzTPP]2[CuBr4](1) ([4FBzTPP]+ is 4-fluorobenzyltriphenylphosphinium) by XRD, SEM, FT-IR and UV-Vis. The XRD analysis showed that the hybrid 1 belongs to the triclinic space group P21 with b = 8.8600(10) Å, c = 16.4867(17) Å, α = 16.639(2) °, β = 96.342(4) °, V = 2415.6(5) Å3, and Z = 2. The hybrid consists of two [4FBzTPP]+ cations and one [CuBr4]2– anion, and the [CuBr4]2– exhibits a twisted tetrahedral coordination geometry with the average bond length between Cu−Br is 2.393 Å. The 3D network structure of 1 is formed by electrostatic terms and other intermolecular interactions. The hybrid material undergoes a direct optical transition and has energy gap values of 1.66 eV and 2.18 eV, indicating its potential as a semiconductor material for optical research. The hybrid material undergoes a direct optical transition and has energy gap values of 1.66 eV and 2.18 eV, showing that the hybrid material is a potential semiconductor material for optical research. In addition, the compound exhibited good antibacterial activity against E. coli and S. aureus.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141846667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Y.-T. Li, L. Huang, Znang Wen, M.-T. Zhu, X.-T. Zheng, Z.-H. Zhang, Z. Wang, Chun-Lin Ni
A novel organic-inorganic hybrid multifunctional crystalline material, 2-nitrobenzyl triphenylphosphonium tetrabromocobaltate(II) [2-NO2BzTPP]2[CoBr4](1), has been synthesized using [2-NO2BzTPP]Br and CoBr2 in methanol solution acidified with hydrobromic acid and characterized using single-crystal X-ray diffraction and spectroscopic techniques. The single-crystal X-ray diffraction analysis showed that the hybrid [2-NO2BzTPP]2[CoBr4](1) belongs to the triclinic space group P–1 with a = 11.1815(17) Å, b = 12.954(2) Å, c = 19.426(3) Å, α = 99.312(5)°, β = 100.654(5)°, γ = 113.746(5)°, V = 2442.3(7) Å3, Z = 2, which consists of two [2-NO2BzTPP]+ cations and a [CoBr4]2– anion. The Co(II) ion in the [CoBr4]2– anion is coordinated to four Br– ions and has a tetrahedral geometry. The C–H···O hydrogen bonds, O···π and O···Br interactions in the crystal can favor crystal stacking and stabilization. The bulk phase purity, homogeneity, and morphology of the desired compound are checked using powder XRD, and SEM-EDX analysis. The hybrid crystal showed an emission peak near 468 nm at room temperature under the excitation of UV light at 241 nm. The low energy gap (2.85 eV) indicated that the crystal was a semiconductor suitable for optical applications. Furthermore, the compound exhibited good bactericidal activity against E. coli and S. aureus.
{"title":"SYNTHESIS, CRYSTAL STRUCTURE, OPTICAL AND ANTIMICROBIAL PROPERTIES OF 2-NITROBENZYL TRIPHENYLPHOSPHONIUM TETRABROMOCOBALTATE(II)","authors":"Y.-T. Li, L. Huang, Znang Wen, M.-T. Zhu, X.-T. Zheng, Z.-H. Zhang, Z. Wang, Chun-Lin Ni","doi":"10.26902/jsc_id121588","DOIUrl":"https://doi.org/10.26902/jsc_id121588","url":null,"abstract":"A novel organic-inorganic hybrid multifunctional crystalline material, 2-nitrobenzyl triphenylphosphonium tetrabromocobaltate(II) [2-NO2BzTPP]2[CoBr4](1), has been synthesized using [2-NO2BzTPP]Br and CoBr2 in methanol solution acidified with hydrobromic acid and characterized using single-crystal X-ray diffraction and spectroscopic techniques. The single-crystal X-ray diffraction analysis showed that the hybrid [2-NO2BzTPP]2[CoBr4](1) belongs to the triclinic space group P–1 with a = 11.1815(17) Å, b = 12.954(2) Å, c = 19.426(3) Å, α = 99.312(5)°, β = 100.654(5)°, γ = 113.746(5)°, V = 2442.3(7) Å3, Z = 2, which consists of two [2-NO2BzTPP]+ cations and a [CoBr4]2– anion. The Co(II) ion in the [CoBr4]2– anion is coordinated to four Br– ions and has a tetrahedral geometry. The C–H···O hydrogen bonds, O···π and O···Br interactions in the crystal can favor crystal stacking and stabilization. The bulk phase purity, homogeneity, and morphology of the desired compound are checked using powder XRD, and SEM-EDX analysis. The hybrid crystal showed an emission peak near 468 nm at room temperature under the excitation of UV light at 241 nm. The low energy gap (2.85 eV) indicated that the crystal was a semiconductor suitable for optical applications. Furthermore, the compound exhibited good bactericidal activity against E. coli and S. aureus.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140468833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
N. R. Arutyunyan, A.A. Tonkikh, D. Rybkovskiy, E. A. Obraztsova, E. D. Obraztsova
1D iodine nanostructures encapsulated inside a matrix of pre-aligned single-wall carbon nanotubes were synthesized by sublimation of a crystalline iodine phase. Liquid phase self-assembly method has been used for alignment of nanotube thin film. Since the orien-tation of the iodine structure was naturally determined by the orientation of the host nanotube matrix, the anisotropic optical and electronic properties of the inner structure at the macroscopic scale were obtained. Polarized Raman spectroscopy measurements con-firmed the presence of 1D polyiodide species oriented along the axis of nanotubes. The DFT calculations of polarized Raman spectra of polyiodide chains shown that the polari-zation dependences of the longitudinal modes for chains oriented along the nanotube axis and for helical twisted chains were significantly different.
{"title":"1D IODINE FORMED INSIDE A PRE-ORIENTED MATRIX OF CARBON NANOTUBES","authors":"N. R. Arutyunyan, A.A. Tonkikh, D. Rybkovskiy, E. A. Obraztsova, E. D. Obraztsova","doi":"10.26902/jsc_id123101","DOIUrl":"https://doi.org/10.26902/jsc_id123101","url":null,"abstract":"1D iodine nanostructures encapsulated inside a matrix of pre-aligned single-wall carbon nanotubes were synthesized by sublimation of a crystalline iodine phase. Liquid phase self-assembly method has been used for alignment of nanotube thin film. Since the orien-tation of the iodine structure was naturally determined by the orientation of the host nanotube matrix, the anisotropic optical and electronic properties of the inner structure at the macroscopic scale were obtained. Polarized Raman spectroscopy measurements con-firmed the presence of 1D polyiodide species oriented along the axis of nanotubes. The DFT calculations of polarized Raman spectra of polyiodide chains shown that the polari-zation dependences of the longitudinal modes for chains oriented along the nanotube axis and for helical twisted chains were significantly different.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140463180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
R.-X. Tan, Yan Li, Q.-H. Wang, Yingjie Guo, Jin Wang
Synthesizing efficient and environment-friendly visible-light photocatalyst with simple methods is becoming attractive in these years in the field of photocatalysis. We report the preparation of Au@SbW9Co3 nanostructures, an environment-friendly visible-light catalyst, by coating Au0 with Polyoxometalate (POM) in a green and convenient way, the photocatalytic activities of which were investigated under visible light. The prepared Au@POM nanostructures showed the photocatalytic active in visible light region, which indicates a synergistic effect between POM and Au0. In addition, the morphology of Au@POM nanostructures, species of POM, the proportion of POM in catalyst and the concentration of Au@POM all affect the photocatalytic effect of catalysts. When the used POM was SbW9Co3, the molar ratio of Au3+:SbW9Co3 was 2:1.0 and the catalyst concentration was 0.15 mM, the highest photocatalytic effect was obtained, and the removal efficiency for EY reached 99% after catalyzing 60 min in visible light.
{"title":"Convenient and Green Synthesis of POM-coated Gold Nanostructures and Photocatalytic Activity under Visible Light","authors":"R.-X. Tan, Yan Li, Q.-H. Wang, Yingjie Guo, Jin Wang","doi":"10.26902/jsc_id120099","DOIUrl":"https://doi.org/10.26902/jsc_id120099","url":null,"abstract":"Synthesizing efficient and environment-friendly visible-light photocatalyst with simple methods is becoming attractive in these years in the field of photocatalysis. We report the preparation of Au@SbW9Co3 nanostructures, an environment-friendly visible-light catalyst, by coating Au0 with Polyoxometalate (POM) in a green and convenient way, the photocatalytic activities of which were investigated under visible light. The prepared Au@POM nanostructures showed the photocatalytic active in visible light region, which indicates a synergistic effect between POM and Au0. In addition, the morphology of Au@POM nanostructures, species of POM, the proportion of POM in catalyst and the concentration of Au@POM all affect the photocatalytic effect of catalysts. When the used POM was SbW9Co3, the molar ratio of Au3+:SbW9Co3 was 2:1.0 and the catalyst concentration was 0.15 mM, the highest photocatalytic effect was obtained, and the removal efficiency for EY reached 99% after catalyzing 60 min in visible light.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140524896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Suhta, S. Saral, U. Çoruh, S. Karakuş, E.M. Vazquez-Lopez
A new Schiff base compound of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide was synthesized and characterized through various spectroscopic techniques, including infrared, 1H NMR, 13C NMR spectroscopy and X–ray diffraction. Experimental results collected by XRD were compared with theoretical results obtained from Density functional theory method. Hirshfeld surface analysis was used to obtain three dimension molecular surface and two dimension fingerprint plots to illustrate the intermolecular bonding. Theoretical calculations provide valuable insights into both global and local chemical activity, as well as the properties of molecules and chemicals, including their nucleophilic and electrophilic nature. The DFT method at B3LYP/6–311++G (d,p) basis set was employed to study the optimized structure and geometric parameters, as well as to explore the frontier molecular orbitals, global reactive parameters, Mullikan population analaysis, Natural bond orbital and molecular electrostatic potential characteristics which cannot be obtained by experimental methods. Additionally, electrophilicity based charge transfer study was carried out with DNA bases to determine the direction of charge transfer. Finally, an investigation was carried out using molecular docking analysis to examine the binding energies of the title compound with PDB ID: 2QDJ protein target. The analysis yielded significant insights into the possible interactions, offering valuable findings in the process.
{"title":"Synthesis, single crystal X-ray, Hirshfeld surface analysis and DFT calculation based NBO, HOMO-LUMO, MEP, ECT and molecular docking analysis of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide","authors":"A. Suhta, S. Saral, U. Çoruh, S. Karakuş, E.M. Vazquez-Lopez","doi":"10.26902/jsc_id121415","DOIUrl":"https://doi.org/10.26902/jsc_id121415","url":null,"abstract":"A new Schiff base compound of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide was synthesized and characterized through various spectroscopic techniques, including infrared, 1H NMR, 13C NMR spectroscopy and X–ray diffraction. Experimental results collected by XRD were compared with theoretical results obtained from Density functional theory method. Hirshfeld surface analysis was used to obtain three dimension molecular surface and two dimension fingerprint plots to illustrate the intermolecular bonding. Theoretical calculations provide valuable insights into both global and local chemical activity, as well as the properties of molecules and chemicals, including their nucleophilic and electrophilic nature. The DFT method at B3LYP/6–311++G (d,p) basis set was employed to study the optimized structure and geometric parameters, as well as to explore the frontier molecular orbitals, global reactive parameters, Mullikan population analaysis, Natural bond orbital and molecular electrostatic potential characteristics which cannot be obtained by experimental methods. Additionally, electrophilicity based charge transfer study was carried out with DNA bases to determine the direction of charge transfer. Finally, an investigation was carried out using molecular docking analysis to examine the binding energies of the title compound with PDB ID: 2QDJ protein target. The analysis yielded significant insights into the possible interactions, offering valuable findings in the process.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140525316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Kurbanova, M. Ashfaq, A. Sadigova, M. Feizi-Dehnayebi, A. Maharramov, M. Tahir
The diazotization reaction of o-trifluoromethyl aniline from aromatic amines with 5,5-dimethylcyclohexane-1,3-dione was studied, as a result, 2-(2-(o-trifluoromethylphenyl)hydrazono)-5,5-dimethylcyclohexane-1 ,3-dione (THDCD) was synthesized and its structure was confirmed by X-ray diffraction analysis. The solid state assembly is stabilized by numerous intermolecular interactions which are deeply probed by Hirshfeld surface analysis. The enrichment ratio was computed for getting the contact with the highest propensity to form crystal packing interaction. The mechanical response of the crystal is predicted by voids analysis. Moreover, interaction energy calculations were performed at HF/3-21G electron density model to further inspect the supramolecular assembly of the crystal. DFT calculation was conducted using B3LYP level with 6–311++G(d, p) basic set with the help of Gaussian 09W and GaussView 6.0 packages. MEP surface, HOMO-LUMO orbitals, and NBO theory were analyzed via DFT approach. Theoretical method confirms the proposed geometry of THDCD by X-ray analysis.
{"title":"A Hydrazone Derivative: Synthesis, Crystal Structure, Supramolecular Assembly Exploration by Hirshfeld Surface Analysis and Computational Study","authors":"M. Kurbanova, M. Ashfaq, A. Sadigova, M. Feizi-Dehnayebi, A. Maharramov, M. Tahir","doi":"10.26902/jsc_id120562","DOIUrl":"https://doi.org/10.26902/jsc_id120562","url":null,"abstract":"The diazotization reaction of o-trifluoromethyl aniline from aromatic amines with 5,5-dimethylcyclohexane-1,3-dione was studied, as a result, 2-(2-(o-trifluoromethylphenyl)hydrazono)-5,5-dimethylcyclohexane-1 ,3-dione (THDCD) was synthesized and its structure was confirmed by X-ray diffraction analysis. The solid state assembly is stabilized by numerous intermolecular interactions which are deeply probed by Hirshfeld surface analysis. The enrichment ratio was computed for getting the contact with the highest propensity to form crystal packing interaction. The mechanical response of the crystal is predicted by voids analysis. Moreover, interaction energy calculations were performed at HF/3-21G electron density model to further inspect the supramolecular assembly of the crystal. DFT calculation was conducted using B3LYP level with 6–311++G(d, p) basic set with the help of Gaussian 09W and GaussView 6.0 packages. MEP surface, HOMO-LUMO orbitals, and NBO theory were analyzed via DFT approach. Theoretical method confirms the proposed geometry of THDCD by X-ray analysis.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140521811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Two new transition metal complexes, NiL1 (1) and CuL2 (2), with formulations C18H12F6N2NiO4 and C18H12CuF6N2O4, respectively, were synthesized through the slow evaporation method in ethanol. The synthesized complexes were extensively characterized using X-ray diffraction, Fourier transform infrared spectroscopy, and UV-Vis spectroscopy techniques. X-ray crystallographic analysis revealed that the Ni(II) and Cu(II) salen complexes consist of double deprotonated tetrafunctional chelating ligands, namely L1 for NiL1 and L2 for CuL2, along with the corresponding metal cations, Ni+2 and Cu+2. The asymmetric unit of NiL1 comprises half of the molecule, while the asymmetric unit of CuL2 consists of a single molecule. In the crystal lattice, the molecules of both complexes are interconnected through C–H···O and C–H···F hydrogen bonds. Additionally, weak π···π interactions contribute to the formation of a layered structure in both complexes. To gain further insight into the intermolecular interactions, Hirshfeld surface analysis was employed, enabling the identification of atom locations with potential for hydrogen bonding and providing a quantitative assessment of these interactions in the complexes. The analysis revealed that the dominant contributions to the Hirshfeld surface originated from F···H, H···H, and O···H contacts in both NiL1 and CuL2 complexes.
{"title":"INVESTIGATING THE STRUCTURAL AND SURFACE PROPERTIES OF COPPER AND NICKEL COMPLEXES FLUORINE-BASED SALEN TYPE SCHIFF BASES","authors":"S. Kansız","doi":"10.26902/jsc_id118974","DOIUrl":"https://doi.org/10.26902/jsc_id118974","url":null,"abstract":"Two new transition metal complexes, NiL1 (1) and CuL2 (2), with formulations C18H12F6N2NiO4 and C18H12CuF6N2O4, respectively, were synthesized through the slow evaporation method in ethanol. The synthesized complexes were extensively characterized using X-ray diffraction, Fourier transform infrared spectroscopy, and UV-Vis spectroscopy techniques. X-ray crystallographic analysis revealed that the Ni(II) and Cu(II) salen complexes consist of double deprotonated tetrafunctional chelating ligands, namely L1 for NiL1 and L2 for CuL2, along with the corresponding metal cations, Ni+2 and Cu+2. The asymmetric unit of NiL1 comprises half of the molecule, while the asymmetric unit of CuL2 consists of a single molecule. In the crystal lattice, the molecules of both complexes are interconnected through C–H···O and C–H···F hydrogen bonds. Additionally, weak π···π interactions contribute to the formation of a layered structure in both complexes. To gain further insight into the intermolecular interactions, Hirshfeld surface analysis was employed, enabling the identification of atom locations with potential for hydrogen bonding and providing a quantitative assessment of these interactions in the complexes. The analysis revealed that the dominant contributions to the Hirshfeld surface originated from F···H, H···H, and O···H contacts in both NiL1 and CuL2 complexes.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75419177","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
А.С. Загузин, М. А. Бондаренко, Т. С. Сухих, В. П. Федин, С. А. Адонин
Получены трехмерные координационные полимеры Cat2[{Zn4O}2(H2O)2(2,5-I-bdc)7] (1) (2,5-I-bdc = 2,5-дииодтерефталат, Cat – диметиламмоний) и [Zn2(2,5-I-bdc)2dabco] (2) (dabco – 1,4-диазобицикло[2.2.2]октан). Строение 1 и 2 установлено методом РСА. Показано, что в структуре 2 присутствует галогенная связь (ГС) между гостевыми молекулами ДМФА и атомом иода МОКП. Расстояния I···O составляют 2,93 – 3,03 Å.
{"title":"КРИСТАЛЛИЧЕСКИЕ СТРУКТУРЫ ДВУХ МЕТАЛЛ-ОРГАНИЧЕСКИХ КООРДИНАЦИОННЫХ ПОЛИМЕРОВ НА ОСНОВЕ Zn(II) И 2,5-ДИИОДТЕРЕФТАЛАТА","authors":"А.С. Загузин, М. А. Бондаренко, Т. С. Сухих, В. П. Федин, С. А. Адонин","doi":"10.26902/jsc_id118589","DOIUrl":"https://doi.org/10.26902/jsc_id118589","url":null,"abstract":"Получены трехмерные координационные полимеры Cat2[{Zn4O}2(H2O)2(2,5-I-bdc)7] (1) (2,5-I-bdc = 2,5-дииодтерефталат, Cat – диметиламмоний) и [Zn2(2,5-I-bdc)2dabco] (2) (dabco – 1,4-диазобицикло[2.2.2]октан). Строение 1 и 2 установлено методом РСА. Показано, что в структуре 2 присутствует галогенная связь (ГС) между гостевыми молекулами ДМФА и атомом иода МОКП. Расстояния I···O составляют 2,93 – 3,03 Å.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85372162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Р. В. Румянцев, Г. С. Забродина, М. А. Каткова, С. Ю. Кетков, Г. К. Фукин
При взаимодействии VOSO4, салицилгидроксамовой кислоты и ДМФА выделен полиоксованадатный кластер [V16O42]4-. Строение комплекса подтверждено методом рентгеноструктурного анализа. Проведено DFT исследование [(SO4)⊂V16O42]6- аниона. Исследовано распределение зарядов и энергия взаимодействий в этой системе. Впервые показано, что помимо ожидаемых V…O контактов также реализуются многочисленные внутримолекулярные аттрактивные O…O взаимодействия, стабилизирующие многозарядный анион. Общая энергия взаимодействия сульфат-иона с [V16O42]4- кластером составляет 98 ккал/моль.
{"title":"ИССЛЕДОВАНИЕ ВНУТРИМОЛЕКУЛЯРНЫХ ВЗАИМОДЕЙСТВИЙ В ПОЛИОКСОВАНАДАТНОМ КЛАСТЕРЕ [(SO4)⊂V16O42]6-","authors":"Р. В. Румянцев, Г. С. Забродина, М. А. Каткова, С. Ю. Кетков, Г. К. Фукин","doi":"10.26902/jsc_id113298","DOIUrl":"https://doi.org/10.26902/jsc_id113298","url":null,"abstract":"При взаимодействии VOSO4, салицилгидроксамовой кислоты и ДМФА выделен полиоксованадатный кластер [V16O42]4-. Строение комплекса подтверждено методом рентгеноструктурного анализа. Проведено DFT исследование [(SO4)⊂V16O42]6- аниона. Исследовано распределение зарядов и энергия взаимодействий в этой системе. Впервые показано, что помимо ожидаемых V…O контактов также реализуются многочисленные внутримолекулярные аттрактивные O…O взаимодействия, стабилизирующие многозарядный анион. Общая энергия взаимодействия сульфат-иона с [V16O42]4- кластером составляет 98 ккал/моль.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77212586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
На примере неограниченного твердого раствора энантиомеров пара-пропоксифенилового эфира глицерина нам удалось обнаружить и измерить хиральную дискриминацию в твердой фазе. Для этого мы провели серию экспериментов по сопоставлению состава насыщенных растворов над твердой фазой с составом самой твердой фазы. Обнаружено, что во внутрикристаллическом окружении молекула ощущает энантиофилию, которая в области составов x > 0.8 может быть примерно оценена в –1.2 кДж моль–1. Представленные результаты демонстрируют, что за внешне близким к идеальному поведению твердых растворов энантиомеров по термохимическим данным могут скрываться существенные эффекты хиральной дискриминации в твердой фазе.
{"title":"Энергетические аспекты хиральной дискриминации в неограниченном твердом растворе энантиомеров: пара-пропоксифениловый эфир глицерина","authors":"Д.В. Захарычев, Д.П. Герасимова, Р. Р. Файзуллин","doi":"10.26902/jsc_id105811","DOIUrl":"https://doi.org/10.26902/jsc_id105811","url":null,"abstract":"На примере неограниченного твердого раствора энантиомеров пара-пропоксифенилового эфира глицерина нам удалось обнаружить и измерить хиральную дискриминацию в твердой фазе. Для этого мы провели серию экспериментов по сопоставлению состава насыщенных растворов над твердой фазой с составом самой твердой фазы. Обнаружено, что во внутрикристаллическом окружении молекула ощущает энантиофилию, которая в области составов x > 0.8 может быть примерно оценена в –1.2 кДж моль–1. Представленные результаты демонстрируют, что за внешне близким к идеальному поведению твердых растворов энантиомеров по термохимическим данным могут скрываться существенные эффекты хиральной дискриминации в твердой фазе.","PeriodicalId":24042,"journal":{"name":"Журнал структурной химии","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81475359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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