Journal of Structural Chemistry最新文献

{"title":"Electronic Structure and Elastic Properties of Polymorphic Phases of Lithium Oxothallate (LiTlO2)","authors":"E. B. Duginova,&nbsp;Y. M. Basalaev,&nbsp;N. G. Kravchenko","doi":"10.1134/S0022476626040037","DOIUrl":"10.1134/S0022476626040037","url":null,"abstract":"<p>Electronic structure of lithium oxothallate (LiTlO₂) in two synthesized <span>((D_{2h}^{12}, D_{4h}^{19}))</span> and two hypothetical <span>((D_{2d}^{12}, C_{2nu }^{10}))</span> phases is studied using the density functional theory method. Band structures, total and partial densities of states, and deformation electron density maps are calculated for all modifications. It is established that all lithium oxothallate phases are hard and stable. All atomic coordinates and positions of Li atoms in the crystal are determined using geometry optimization. The band gap value (<i>E</i>_g &lt; 1 eV) indicates that all lithium oxothallates are narrow-gap semiconductors.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"740 - 754"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830032","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":"Binuclear Cadmium(II) Complexes Based on 1,2-bis-{(2,4,6-trimethylphenyl)}Iminoacenaphthene: Synthesis, Structure, and Electrochemical Properties","authors":"E. V. Chekhov,&nbsp;I. V. Bakaev,&nbsp;V. I. Komlyagina,&nbsp;A. A. Ulantikov,&nbsp;N. F. Romashev,&nbsp;A. L. Gushchin","doi":"10.1134/S0022476626040074","DOIUrl":"10.1134/S0022476626040074","url":null,"abstract":"<p>Dimeric cadmium complexes based on 1,2-bis-{(2,4,6-trimethylphenyl)}iminoacenaphthene (tmp-bian) are obtained. Their compositions are [{Cd(tmp-bian)Br}₂(μ-Br)₂] (<b>1</b>) and [{Cd(tmp-bian)I}₂(μ-I)₂] (<b>2</b>). The compounds synthesized are characterized by the elemental analysis, ¹H NMR and IR spectrometry. Molecular structures of <b>1</b> and <b>2</b> are determined by single crystal X-ray diffraction. The electrochemical properties of the compounds are studied by cyclic voltammetry.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"787 - 795"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830175","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":"Coordination Complexes of Cd(II), Cu(II), Zn(II), and Substituted Diimide Ligands: Syntheses, Structural Analyses and Gas Sorption Studies","authors":"R. Mahwasane,&nbsp;L. Mbonzhe,&nbsp;N. Chatterjee,&nbsp;E. Batisai","doi":"10.1134/S0022476626040098","DOIUrl":"10.1134/S0022476626040098","url":null,"abstract":"<p>We report the syntheses, structural and thermal analyses of four coordination complexes namely {[Cd(L1)₂(NDC)]·4DMF}_<i>n</i>·<b>1</b>, {[CuL2]·DMF}_<i>n</i>·<b>2</b>, {[Zn(L3)_0.5(DDN)]·DMF}_<i>n</i>·<b>3</b> and {[Zn(L4)_0.5 (DDN)]·DMF·H₂O}_<i>n</i> <b>4</b>. Here, L1 is 2,2′-bis(pyridin-4-ylmethyl)-[5,5′-biisoindoline]-1,1′,3,3′-tetraone; L2 is 2,2′-(1,1′,3,3′-tetraoxo-[5,5′-biisoindoline]-2,2′-diyl)diacetic acid; L3 is 2,7-bis(pyridin-3-ylmethyl)benzo [<i>lmn</i>][3,8]phenanthroline-1,3,6,8(2<i>H</i>,7<i>H</i>)-tetraone; L4 is 2,7-bis(pyridin-4-ylmethyl)benzo[<i>lmn</i>][3,8] phenanthroline-1,3,6,8(2<i>H</i>,7<i>H</i>)-tetraone; DMF is N,N-dimethylformamide; H₂NDC is 2,6-naphthalene dicarboxylic acid; and H₂DDN is 6,6′-dithiodinicotinic acid. Complexes <b>1</b>, <b>3</b>, and <b>4</b> are three-dimensional, while complex <b>2</b> is two-dimensional. Powder X-ray diffraction indicates that complex <b>1</b> changes its structure upon desolvation but does not revert to its original form when exposed to DMF. Carbon dioxide (CO₂) sorption studies on <b>1</b> indicate that the complex adsorbs minimal amounts of CO₂ at 273 K.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"806 - 814"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830178","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":"Complexation of 5-(1-pentyl-4-methyl-1,2,3-triazol-4-yl)-6-Methyluracil with Copper Chloride in Organic Solvents","authors":"A. A. Pyshkin,&nbsp;E. M. Khamitov,&nbsp;I. E. Alekhina,&nbsp;S. P. Ivanov","doi":"10.1134/S0022476626040049","DOIUrl":"10.1134/S0022476626040049","url":null,"abstract":"<p>The structure is proposed of the coordination complex obtained by the reaction of 5-(1-pentyl-4-methyl-1,2,3-triazol-4-yl)-6-methyluracil (TMU) with copper(II) chloride in acetone. The complex composition is determined by the elemental analysis of [CuCl₂(H₂O)₂(TMU)]. Seven possible structures of the complex, including different ligand coordination modes and geometric isomers, are optimized by quantum chemical computations at the density functional level (BhandhLYP/def2-SVP). Reaction centers of the TMU molecule are determined by the wave function analysis, revealing the enhanced nucleophilicity of nitrogen atoms of the triazole ring, in particular, N3′, which governs their tendency to coordination with metal. Thermodynamic stabilities of the isomers are calculated at the M06/def2-TZVP level of theory with regard to the solvent (PCM model). It enables the clarification of relative energies and populations of isomeric species. The isomer in which the copper(II) ion is coordinated exclusively to the N3′ nitrogen atom of the triazole ring with the formation of the monodentate complex is found to be most stable. The high stability of this isomer is explained by minimal steric interactions between the ligands and the favorable electron delocalization in the coordination sphere. The structure of the predicted isomer agrees with the ¹H and ¹³C NMR spectroscopic data for the coordination compound isolated.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"755 - 765"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830170","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":"Preparation, Spectral, Crystal Structures, Synthons Investigation and Hirshfeld Surface Analysis of Each of a Salt and Cocrystal Derived from Picolinic Acid","authors":"R. Gao,&nbsp;S. Chen,&nbsp;S. Jin,&nbsp;Y. Ni,&nbsp;Z. Li,&nbsp;R. Hong,&nbsp;H. Hong,&nbsp;Q. He,&nbsp;D. Wang","doi":"10.1134/S0022476626040220","DOIUrl":"10.1134/S0022476626040220","url":null,"abstract":"<p>In this document we carry out the cocrystallization of the both diacids, 1,5-naphthalenedisulfonic acid (H₂nds) and the 3-nitrophthalic acid (H₂npta), with the picolinic acid (pa), and two unpublished hydrate multicomponent crystalline phases are successfully grown by the solution controlled ventilation technique. Characterizations by single crystal X-ray diffraction (SCXRD), Fourier transform Infrared (FTIR) spectrum, and melting points (<i>T</i>_mp) measurement display that the both new systems are produced, embodying a 2:1 dihydrate salt of the pa and H₂nds, and a 1:1 pa-H₂npta monohydrate cocrystal. To unveil the associates within the crystal stackings of the both complexes, Hirshfeld surface analysis (HSA) is conducted. Through the supramolecular synthons investigation the structural and supramolecular natures are uncovered in full detail. Both structures have the hetero supramolecular synthons. Investigation on the crystal packings unveils that the N–H⋯O/O–H⋯O H bonds are included within both the complexes. Salt <b>1</b> shows the additional N–H⋯S/O–H⋯S H-bonds. Apart from the classical H-bonds, the auxiliary linkages of the CH–O, CH–π, O–O, C–π and O–π also play the key roles in the spatial expandings. The HSA adds the additional sights into the popularity of the diverse short noncovalent linkages within both the crystal structures. The both systems are decorated by the <span>(text{R}_{1}^{2})</span>(3), <span>(text{R}_{2}^{2})</span>(12), <span>(text{R}_{3}^{2})</span>(7), <span>(text{R}_{3}^{2})</span>(13), <span>(text{R}_{3}^{3})</span>(9), <span>(text{R}_{3}^{3})</span>(11), <span>(text{R}_{3}^{3})</span>(16), <span>(text{R}_{4}^{3})</span>(14), <span>(text{R}_{4}^{4})</span>(16), <span>(text{R}_{4}^{4})</span>(18), <span>(text{R}_{4}^{4})</span>(20), <span>(text{R}_{5}^{4})</span>(22), <span>(text{R}_{5}^{5})</span>(32) and <span>(text{R}_{6}^{6})</span>(33) synthons, but both do not share the identical one. In conclusion, the 2D sheet/3D motifs are erected through using the broad type of the non-covalent connections.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"958 - 974"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830173","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 And Structure of N- and O-Donor Pyridazine-Based Ligands of Various Denticity","authors":"M. D. Nafikov,&nbsp;M. D. Taigina,&nbsp;D. Yu. Naumov,&nbsp;A. L. Gushchin,&nbsp;K. A. Vinogradova","doi":"10.1134/S0022476626040025","DOIUrl":"10.1134/S0022476626040025","url":null,"abstract":"<p>Three new pyridazine derivatives are synthesized and characterized: 3-chloro-6-(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazol-1-yl)pyridazine (L²), 3-(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazol-1-yl)-6-hydrazinopyridazine (L³), and 2-((2-(6-(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazol-1-yl)pyridazin-3-yl)hydrazineylidene)methyl)phenol (H₂L⁴). Compounds L² and L³ can act as chelate N-donor ligands, H₂L⁴ can act as a polydentate N- and O-donor ligand. All compounds are described by the elemental analysis, powder X-ray diffraction (XRD), IR, electronic, and NMR NMR (¹H, ¹³C) spectroscopic techniques, and their melting points are determined. The crystal structures of L² and H₂L⁴ compounds are determined by the single crystal XRD analysis. The powder XRD analysis reveals that the L², L³, and H₂L⁴ compounds are pure phases. The L² and H₂L⁴ compounds have the molecular structure. The structure of the latter consists of two crystallographically independent molecules forming dimers via pair intermolecular N–H⋯N hydrogen bonds (<i>d</i>_N⋯N distances of 3.06 Å and 3.00 Å). A short intramolecular hydrogen bond is observed in the H₂L⁴ molecule, which is confirmed by <i>d</i>_O⋯N and <i>d</i>_H⋯N distances of 2.66 Å and 1.9 Å at the sum of nitrogen and hydrogen atomic Bondi radii of 2.65 Å (<i>R</i>_H + <i>R</i>_N). In the L² and H₂L⁴ molecules, the N1 (pyrazole ring) and N3 (pyridazine ring) atoms are in the <i>trans</i>-position. From the electronic and ¹H NMR spectroscopic data it follows that it is possible to completely deprotonate the H₂L⁴ molecule with trimethylamine in acetonitrile and chloroform.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"726 - 739"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830174","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":"Crystallization of N-(1-(1-naphthyl)ethyl)-N′-Phenylthiourea: Transferring a Stable Packing Motif from a Racemic Medium to a Homochiral One","authors":"L. V. Frantsuzova,&nbsp;D. P. Gerasimova,&nbsp;K. E. Metlushka,&nbsp;K. A. Nikitina,&nbsp;K. A. Ivshin,&nbsp;O. N. Kataeva,&nbsp;O. A. Lodochnikova","doi":"10.1134/S0022476626040219","DOIUrl":"10.1134/S0022476626040219","url":null,"abstract":"<p>Packing mimicry of the racemic crystal by the homochiral crystal is observed in crystalline <i>N</i>-(1-(1-naphthyl)ethyl)-<i>N</i>′-phenylthiourea due to the presence of a second independent molecule in the unit cell: both types of crystals are characterized by similar unit cell parameters and H-bond patterns.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"948 - 957"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830172","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":"Crystal Structures of Double Molybdates Potassium and Cadmium","authors":"S. F. Solodovnikov,&nbsp;Z. A. Solodovnikova,&nbsp;E. S. Zolotova,&nbsp;V. N. Yudin,&nbsp;E. M. Saranchina","doi":"10.1134/S0022476626040050","DOIUrl":"10.1134/S0022476626040050","url":null,"abstract":"<p>Crystals of three potassium-cadmium molybdates found previously in the K₂MoO₄–CdMoO₄ system are grown and their structures are determined. The structure of new type rhombohedral K_3.90Cd_1.05(MoO₄)₃ contains an open 3D framework of CdO₆ octahedra and bridging MoO₄ tetrahedra, and their voids accommodate potassium atoms with CN 6-9. The monoclinic β-form of double molybdate K_{4–2<i>x</i>}Cd_1+<i>x</i>(MoO₄)₃ (0.26 ≤ <i>x</i> ≤ 0.38) is isostructural to alluaudite, while the unit cell of its triclinic (low-temperature) α-form is three times larger in volume and is related to the β-form cell as <b><i>a</i></b>_α = (<b><i>a</i></b>_β + <b><i>b</i></b>_β)/2, <b><i>b</i></b>_α = (<b><i>a</i></b>_β – <b><i>b</i></b>_β)/2 – <b><i>c</i></b>_β, <b><i>c</i></b>_α = (<b><i>b</i></b>_β – <b><i>a</i></b>_β)/2 – 2<b><i>c</i></b>_β. Both structures consist of layers of edge-sharing (Cd, K)O₆ octahedra linked by MoO₄ tetrahedra into sublayer frameworks whose voids contain disordered potassium ions with CN 6 and 8. High-energy migration barriers of K⁺ and Cd²⁺ ions theoretically estimated by the bond valence method in the studied structures exclude the noticeable cationic conductivity in these compounds.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"766 - 775"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830181","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":"Switching Colors: Multiple Emission in a Manganese(II) Bromide Compound","authors":"A. S. Berezin,&nbsp;A. M. Danilenko,&nbsp;A. S. Sukhikh,&nbsp;B. A. Selivanov,&nbsp;A. Y. Komarovskikh","doi":"10.1134/S002247662604013X","DOIUrl":"10.1134/S002247662604013X","url":null,"abstract":"<p>A novel organic-inorganic hybrid compound, [H₃L][MnBr₄]∙[H₂O] <b>1</b>, with the protonated 1-hydroxy-4-methyl-2-(pyridin-2-yl)-5-phenylimidazole has been synthesized. Single crystal X-ray diffraction reveals that <b>1</b> crystallizes in the noncentrosymmetric space group <i>Pca</i>2₁, with crystals exhibiting opposite polar orientations. The crystal structure is stabilized by non-covalent interactions, including intermolecular OH⋯O, CH⋯Br, and Br⋯Br contacts and an intramolecular NH⋯O hydrogen bond. Based on QTAIM analyses, the strong OH⋯O contact (40.2 kcal/mol) between the {[H₃L]}²⁺ and {[H₂O]}⁰ moieties suggests a potential pathway for proton transfers, leading to the formation of metastable {[H₂L][HBrMnBr₃][H₂O]} state. Electron paramagnetic resonance spectroscopy shows that the Mn(II) ions have a ⁶<i>A</i>₁(<b>S</b>) ground state with an axial zero-field splitting (|<i>D</i>| = 2250 MHz). Compound <b>1</b> exhibits multi-band, excitation wavelength-dependent photoluminescence in the visible region. This emission is attributed to both <i>d</i>–<i>d</i> transitions within the [MnBr₄]^2– anion and transitions within the organic cation, which are coupled <i>via</i> the non-covalent interactions. The unique structure and tunable dual-emission properties, mediated by proton-transfer processes, suggest the potential application of <b>1</b> in smart optical devices.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"855 - 869"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829828","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 and Crystal Structure of a New Mixed NH4/Cs Borate (NH4)0.858Cs0.142[B5O7(OH)2]·0.5H2O","authors":"Yu. O. Kopylova,&nbsp;S. N. Volkov,&nbsp;S. M. Aksenov,&nbsp;R. S. Bubnova","doi":"10.1134/S0022476626040086","DOIUrl":"10.1134/S0022476626040086","url":null,"abstract":"<p>New mixed ammonium-cesium borate (NH₄)_0.858Cs_0.142[B₅O₇(OH)₂]·0.5H₂O is prepared by soft hydrothermal synthesis in an evacuated quartz ampule and is structurally characterized (<i>a</i> = 7.6647(3), <i>b</i> = 9.2272(4), <i>c</i> = 12.0245(5) Å, α = 99.264(3), β = 106.204(4), γ = 91.511(3)°; space group <span>(Pbar{1})</span>; <i>Z</i> = 4). The compound belongs to a wide family of <i>M</i>[B₅O₇(OH)₂]·0.5H₂O (<i>M</i> = NH₄, K, Rb, Cs, Ag) borates. The crystal structure of these compounds is formed by larderellite-like (5B:4<b>ΔT</b>:‹2<b>ΔT</b>›–‹2<b>ΔT</b>›)_∞ boron-oxygen chains combined via large monovalent cations. The structural relation of <i>M</i>[B₅O₇(OH)₂]·0.5H₂O and <i>M</i>[B₅O₇(OH)₂]·H₂O families is discussed. The main differences between the structures are determined by different topologies of relative positions of their chains.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 4","pages":"796 - 805"},"PeriodicalIF":1.4,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830177","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}