Journal of Structural Chemistry最新文献

{"title":"Synthesis, Characterization and X-Ray Crystal Structures of 2-Chloro-N'-(2-hydroxy-5-methoxybenzylidene)Benzohydrazide and Its Oxidovanadium(V) Complexes with Catalytic Oxidation Property","authors":"Q. Yang,&nbsp;C. Yang,&nbsp;Y. Lei,&nbsp;Y. Liu,&nbsp;R. Liu","doi":"10.1134/S0022476625010020","DOIUrl":"10.1134/S0022476625010020","url":null,"abstract":"<p>A new aroylhydrazone compound 2-chloro-<i>N′</i>-(2-hydroxy-5-methoxybenzylidene)benzohydrazide (H₂L) was synthesized. With the aroylhydrazone compound and 2-hydroxybenzohydroxamic acid (HL^a) or maltol (HL^b) as ligands, two new oxidovanadium(V) complexes [VOLL^a]∙CH₃OH (<b>1</b>) and [VOLL^b] (<b>2</b>) were synthesized. Both the aroylhydrazone and the complexes have been characterized by elemental analysis, IR, UV-Vis and ¹H NMR spectra, as well as single crystal X-ray determination. X-ray analysis indicates that the V atoms in the complexes are in octahedral coordination. Crystal structures of H₂L and the complexes are stabilized by hydrogen bonds. Thermal analysis of the complexes was performed. The complexes show effective catalytic property for the epoxidation of styrene, with conversion over 80% and selectivity over 90%.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"16 - 29"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystallographic Features, Synthon Investigation and Hirshfeld Surface Analysis of Two 3D Supramolecular Salts of Pyridine and Organic Carboxylic Acids Constructed by Classical H-Bonds and Some Noncovalent Interactions","authors":"X. Ma,&nbsp;Y. Yang,&nbsp;J. Zhou,&nbsp;Z. Li,&nbsp;X. Hong,&nbsp;S. Jin,&nbsp;D. Wang","doi":"10.1134/S0022476625010019","DOIUrl":"10.1134/S0022476625010019","url":null,"abstract":"<p>Preparation, X-ray crystal structure, Fourier transform infrared (FTIR) spectroscopy, and elemental analysis of complexes <b>1</b>, <b>2</b> from the pyridine and the mono- and dicarboxylic acids are reported. XRD and FTIR analysis demonstrate that both belong to the organic salt. The salt <b>1</b> crystallizes in the triclinic, space group <span>(Pbar{1})</span>, with <i>a</i> = 7.271(3) Å, <i>b</i> = 9.548(4) Å, <i>c</i> = 14.698(7) Å, α = 78.435(6)°, β = 85.975(7)°, γ = 71.492(6)°, <i>V</i> = 948.0(8) Å³, <i>Z</i> = 2. The salt <b>2</b> crystallizes in the orthorhombic, space group <i>P</i>2₁2₁2₁, with <i>a</i> = 7.9476(6) Å, <i>b</i> = 11.6756(9) Å, <i>c</i> = 25.686(2) Å, α = β = γ = 90°, <i>V</i> = 2383.4(3) Å³, <i>Z</i> = 4. In this study, the pyridine at <b>1</b>, <b>2</b> were both involved in the classical ionic N–H⋯O H-bonds. The O–H⋯O H-bonds were also present in both salts. Apart from the classical H-bonds, the auxiliary interactions of CH⋯O, CH₃–O, CH₃–CH_3, CH–π, and O–π also helped the stabilization and expansion of the whole high-dimensional (3D) packings. Hirshfeld surface analysis provides additional views into the prevalence of the various short contacts in the crystal structure. On account of the subtle balance of the various nonbonding associations the synthons <span>(R_{2}^{2})</span>(7), <span>(R_{2}^{2})</span>(10), <span>(R_{3}^{2})</span>(8), <span>(R_{3}^{2})</span>(10), <span>(R_{3}^{3})</span>(9), <span>(R_{3}^{3})</span>(19), <span>(R_{4}^{3})</span>(15), <span>(R_{4}^{4})</span>(17), <span>(R_{5}^{4})</span>(12) and <span>(R_{6}^{4})</span>(18) were noted at the salts. For the combination of the classical H-bonds plus the various non-covalent contacts, the salts adopted the 3D net. In conclusion, we have shown that 3D structures can be constructed by the collective non-covalent interactions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"1 - 15"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"1,2,3-Benzotriazolate Cluster Complex (Bu4N)2[W6I8(N3C6H4)6]","authors":"M. A. Mikhaylov,&nbsp;A. S. Berezin,&nbsp;T. S. Sukhikh,&nbsp;D. G. Sheven’,&nbsp;N. B. Kompankov,&nbsp;M. N. Sokolov,&nbsp;K. A. Tagiltsev","doi":"10.1134/S0022476625010081","DOIUrl":"10.1134/S0022476625010081","url":null,"abstract":"<p>New luminescent cluster complex (Bu₄N)₂[W₆I₈(N₃C₆H₄)₆] (<b>I</b>) is obtained by the reaction of (Bu₄N)₂[W₆I₈(OOCCH₃)₆] with 1-trimethylsilyl-1,2,3-benzotriazole (Me₃Si-N₃C₆H₄) is obtained. The crystal structure is determined for cocrystallizate <b>I</b> with 1,2,3-benzotriazole (Bu₄N)₂[W₆I₈(N₃C₆H₄)₆]· ·4(N₃C₆H₅) (<b>I</b>·4BTA). According to single crystal X-ray diffraction data, tungsten atoms of the {W₆I₈}⁴⁺ cluster core are monodentate coordinated by N1 atoms of 1,2,3-benzotriazolate ligands (average W–N distance 2.20 Å). For the powder sample of <b>I</b> bright phosphorescence is revealed with the emission maximum at 640 nm, φ = 24%, τ = 266 µs (in the air atmosphere). Complex <b>I</b> is characterized by electrospray mass spectrometry, proton magnetic resonance, C, H, N elemental analysis, and IR spectroscopy.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"87 - 96"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Co(II) Complexes with CF3 Derivatives of Pyrazolyl Substituted Nitronilnitroxyls","authors":"S. V. Fokin,&nbsp;G. V. Romanenko,&nbsp;K. A. Smirnova,&nbsp;A. S. Bogomyakov,&nbsp;A. A. Serykh,&nbsp;E. V. Tretyakov","doi":"10.1134/S0022476625010056","DOIUrl":"10.1134/S0022476625010056","url":null,"abstract":"<p>Structures of new heterospin cobalt(II) hexafluoroacetylacetonate complexes (Co(hfac)₂) with stable nitronylnitroxyl radicals containing 1-methyl-3-trifluoromethyl- (L¹), 1-ethyl-3-trifluoromethyl- (L²), or 1-ethyl-5-trifluoromethylpyrazol-4-yl substituents (L³) are considered. It is shown that the interaction of Co(hfac)₂ with L¹ and L² yields a new type of heterospin complexes with the [Co(hfac)₂(L)₂] stoichiometry, where L is coordinated by the oxygen atom of the nitronyl nitroxide fragment. The interaction with L³ yields a dimeric complex [Co(hfac)₂(L³)]₂ with paramagnetic ligands performing a bidentate-bridging function due to the coordination of imine N atoms of the pyrazole ring and O atoms of the paramagnetic moiety. Magnetic behavior of [Co(hfac)₂(L)₂] complexes indicates an antiferromagnetic interaction between the cobalt ion and coordinated nitronyl-nitroxide groups.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"63 - 72"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of the Permittivity of the Polyethylene Coating of Steel Pipes: Atomistic Simulation","authors":"P. A. Mukhametova,&nbsp;D. D. Ozhgibesova,&nbsp;J. A. Baimova","doi":"10.1134/S002247662501007X","DOIUrl":"10.1134/S002247662501007X","url":null,"abstract":"<p>At present, an effective method to protect pipelines from harmful external forces is the polymeric coating of the inner wall of a steel pipeline, which protects steel from the effect of a chemically aggressive medium. Methane diffusion through the polyethylene layer used as the coating for oil steel pipelines is modeled by the molecular dynamics method. The structure of polyethylene through which methane gas passes upon the external pressure action is studied. Methane molecules are shown to penetrate through the polyethylene structure, however, their further penetration is limited by polyethylene macromolecules upon the external pressure action. Diffusion of methane molecules is analyzed together with their average and maximum penetration depths through polyethylene at different temperatures. The results obtained enable the prediction of the minimum thickness of the polyethylene coating of a steel pipe, which is enough to protect the wall from the harmful methane effect.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"78 - 86"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure, and Hirshfeld Surface Analysis of 4,4A,5,6,7,8-Hexahydro-4A-Methyl-2,5,7-Triphenyl-2H-Pyrido[4,3-d][1,3]Oxazine","authors":"M. K. Gümüş,&nbsp;S. Kansız,&nbsp;G. B. Tulemisova,&nbsp;N. Dege","doi":"10.1134/S0022476625010184","DOIUrl":"10.1134/S0022476625010184","url":null,"abstract":"<p>Synthesis of the 2,6-diphenyldpiperidin-4-one derivative of title compound 4,4a,5,6,7,8-hexahydro-4<i>a</i>-methyl-2,5,7-triphenyl-2<i>H</i>-pyrido[4,3-<i>d</i>][1,3]oxazine (HMTPO) is developed using the reaction of 4-hydroxy-3-methyl-2-butanone, benzaldehyde, and ammonium acetate in ethanol as a solvent. The molecular structure of HMTPO is determined by single crystal X-ray diffraction. The chemical structure is confirmed by employing IR, ¹H NMR, ¹³C NMR, and mass spectral data. To gain deeper insight into the bonding interactions within the compound, Hirshfeld surface analysis and two-dimensional fingerprint plots are conducted. The findings reveal that the Hirshfeld surfaces are predominantly influenced by H⋯H and C⋯H contacts, highlighting the significant role these interactions play in the compound’s overall stability and structural configuration.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"201 - 213"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Relation of the Structure and Properties of TiO2–N-Supported BiVO4 with Its Benzene Oxidation Photoactivity Under Blue Light","authors":"M. E. Morozova,&nbsp;M. I. Solovyeva,&nbsp;D. A. Polskikh,&nbsp;I. P. Prosvirin,&nbsp;S. V. Cherepanova,&nbsp;D. S. Selishchev,&nbsp;D. V. Kozlov,&nbsp;M. N. Lyulyukin","doi":"10.1134/S0022476625010147","DOIUrl":"10.1134/S0022476625010147","url":null,"abstract":"<p>The influence of the composition of photocatalysts represented by the combination of nitrogen-doped anatase-type titanium dioxide and monoclinic bismuth vanadate is studied. Structural features, composition, surface morphology, optical and electrochemical characteristics of the samples are studied by high-resolution electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, nitrogen porosimetry, UV-Vis spectroscopy diffuse reflectance spectroscopy, and by using electrochemical techniques of photocurrent characterization. Catalytic tests of synthesized photocatalysts in reactions of benzene and acetone vapor oxidation in a flow reactor at 40 °C under LED blue light are conducted. The photoactivity of the samples was estimated by the steady-state rate of accumulation of CO₂ as the final oxidation product. As a result, we determine the phase composition of the prepared catalysts and the limiting amount of supported bismuth vanadate beyond which the resulting structure shows features affecting the structure of the resulting obtained composite and its photocatalytic activity. The reported data are practically important, since they expand the area of effective application of photocatalysts inducing chemical transformations under visible light irradiation.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"150 - 164"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Non-Covalent Interactions in α- and β-Imidazole Structures","authors":"M. O. Karasev,&nbsp;I. N. Karaseva,&nbsp;D. V. Pushkin,&nbsp;S. V. Kurbatova","doi":"10.1134/S0022476625010093","DOIUrl":"10.1134/S0022476625010093","url":null,"abstract":"<p>A crystal chemical analysis based on the stereoatomic model of crystal structures and Voronoi–Dirichlet polyhedra is performed to study non-covalent interactions in imidazole crystal structures determined for a wide range of pressures. It is established that the formation of various non-covalent contacts in imidazole crystal structures is determined by external pressure. It is shown that the area of Voronoi–Dirichlet molecular polyhedra depends on the external pressure. The topology of H-bonding between imidazole molecules and the influence of external pressure on the characteristics of N–H⋯N hydrogen bonds in the structures of imidazole crystals are analyzed.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"97 - 107"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of the Synthesis Temperature on the Structure and Properties of Highly Cr-Substituted Barium Hexaferrite","authors":"D. P. Sherstyuk,&nbsp;A. I. Kovalev,&nbsp;A. R. Zykova,&nbsp;V. E. Zhivulin,&nbsp;D. E. Zhivulin,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476625010160","DOIUrl":"10.1134/S0022476625010160","url":null,"abstract":"<p>Highly Cr-substituted barium hexaferrite (BaFe_{12–<i>x</i>}Cr_<i>x</i>O₁₉, <i>x</i> = 5, 6, 7) is prepared by the solid-phase synthesis at the isothermal temperatures of 1400 °C, 1500 °C, and 1600 °C. The optimal synthesis temperatures are determined from the obtained powder XRD and electron microscopy data. Correlations are established between chemical composition and synthesis temperature on the one hand and unit cell parameters, particle size, Curie temperature, and electrical resistivity on the other hand.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"176 - 187"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New Pd(II) Complexes with 4-Methylamino-3-Penten-2-One CH3C(NHCH3)CHC(O)CH3","authors":"I. A. Baidina,&nbsp;N. V. Pervukhina,&nbsp;N. A. Kryuchkova,&nbsp;S. A. Gromilov","doi":"10.1134/S0022476625010135","DOIUrl":"10.1134/S0022476625010135","url":null,"abstract":"<p>The crystal structures of two new palladium complexes with 4-methylamino-3-penten-2-one CH₃C(NHCH₃)CHC(O)CH₃ (Hmki) are determined. The crystals β-<i>trans</i>-Pd(mki)₂ (<b>1</b>) and Pd(ki) (mki)·0.5(C₆H₆) (<b>2</b>) (ki = CH₃C(NH)CHC(O)CH₃, mki = CH₃C(NCH₃)CHC(O)CH₃). The crystals belong to the triclinic system with the following unit cell parameters for <b>1</b>: space group <span>(Pbar{1})</span>,<i> a</i> = 7.1877(3) Å , <i>b</i> = 7.2668(4) Å, <i>c</i> = 7.3246(3) Å, α = 83.903(1)°, β = 61.263(1)°, γ = 74.197(1)°, <i>V</i> = 322.64(3) Å³, <i>Z</i> = 1; for <b>2:</b> space group <span>(Pbar{1})</span>, <i>a</i> = 7.1787(2) Å, <i>b</i> = 9.4578(4) Å, <i>c</i> = 12.1817(7) Å, α = 108.361(1)°, β = 96.160(1)°, γ = 107.046(1)°, <i>V</i> = 732.09(6) Å³, <i>Z</i> = 2. The complexes have molecular structures composed of isolated Pd(mki)₂ and Pd(ki)(mki) molecules in <b>1</b> and <b>2</b> respectively. The electron density distribution in α-<i>trans</i>-Pd(mki)₂, β-<i>trans</i>-Pd(mki)₂ (<b>1</b>) and mixed-ligand Pd(ki)(mki)·0.5(C₆H₆) (<b>2</b>) complexes is studied by quantum chemical calculations using the density functional theory. The topological analysis reveals that the electron density distributions are similar in both α- and β-<i>trans</i>-Pd(mki)₂ complexes. Based on the analysis of intermolecular interactions it is shown that different molecular geometries of the α and β modifications of <i>trans</i>-Pd(mki)₂ results in differences in structure-forming intermolecular contacts and consequently, affects the crystal molecular packing.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 1","pages":"139 - 149"},"PeriodicalIF":1.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}