Structural Chemistry最新文献

{"title":"Modular approach to the crystal structure of uranyl molybdates","authors":"Nazarchuk Evgeny,&nbsp;Agapova Alena,&nbsp;Charkin Dmitri,&nbsp;Gurzhiy Vladislav","doi":"10.1007/s11224-025-02626-z","DOIUrl":"10.1007/s11224-025-02626-z","url":null,"abstract":"<div><p>Four new alkali uranyl molybdates have been prepared using a reactive flux technique. [Rb₂Na₂][(UO₂)₆(MoO₄)₈](H₂O) (<b>1</b>) is monoclinic, <i>I</i>2/<i>m</i>, <i>a</i> = 14.3760(3), <i>b</i> = 13.9903(3), <i>c</i> = 23.0921(7)Å, <i>β</i> = 107.957(3)º, <i>V</i> = 4418.2(2)ų; [Rb₄Na₂][(UO₂)₃(MoO₄)₄(Mo₂O₈)] (<b>2</b>) is triclinic, <i>P</i>-1, <i>a</i> = 7.5329(2), <i>b</i> = 7.9131(2), <i>c</i> = 13.3491(4)Å, <i>α</i> = 76.608(2), <i>β</i> = 83.667(2), <i>γ</i> = 82.048(2)º, <i>V</i> = 764.11(4)ų; Rb₁₀[(UO₂)₈O₈(Mo₅O₂₀)] (<b>3</b>) is triclinic, <i>P</i>-1, <i>a</i> = 16.9823(4), <i>b</i> = 17.8883(4), <i>c</i> = 20.4050(4)Å, <i>α</i> = 108.619(2), <i>β</i> = 93.689(2), <i>γ</i> = 91.436(2)º, <i>V</i> = 5855.3(2)ų; while [Cs₇Rb₇][(UO₂)₁₆O₁₃(MoO₅)₅](H₂O)₅ (<b>4</b>) is monoclinic, <i>C</i>2, <i>a</i> = 33.8722(9), <i>b</i> = 33.8486(8), <i>c</i> = 7.4245(2)Å, <i>β</i> = 90.021(2)º, <i>V</i> = 8512.4(4)ų. <b>1</b>, <b>2</b>, and <b>4</b> correspond to three novel architectures; the layers in <b>4</b> are characterized by a particularly complex topology. Topological analysis of known uranyl molybdates has been performed, which demonstrates that all their structures can be described as modular, i.e. constructed of some “basic” structural units of lower dimensionality.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 1","pages":"495 - 512"},"PeriodicalIF":2.2,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043384","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":"Charge transfer heterocomplexes based on oppositely charged macroheterocycles","authors":"Vyacheslav A. Kulev,&nbsp;Nadezhda L. Pechnikova,&nbsp;Kirill S. Puharin,&nbsp;Tatiana A. Ageeva","doi":"10.1007/s11224-025-02642-z","DOIUrl":"10.1007/s11224-025-02642-z","url":null,"abstract":"<div><p>Heterocomplexes based on anionic metal phthalocyanines and cationic porphyrins or their metal complexes were prepared in DMSO. The ratios of the initial macroheterocycles were determined by titrimetric method. The ratio of the initial compounds in the heterocomplexes containing carboxyl-substituted metal phthalocyanines and metal-free porphyrin is 2:1, respectively. However, the phthalocyanine:porphyrin ratio is 1:1 in the heterocomplexes consisting of metal phthalocyanines and cobalt porphyrin. The structures of the investigated heterocomplexes based on differently charged structural blocks were optimized using the ORCA 6.0 program by the DFT/M06L/def2-TZVP method. All the heterocomplexes exhibit a donor-acceptor nature of the interaction of macrocycles, in which metal phthalocyanine acts as an electron acceptor, and porphyrin or its metal complex behaves as a donor.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"797 - 805"},"PeriodicalIF":2.2,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388564","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":"Chiral spiral cyclic twins. III. Twins galore","authors":"Wolfgang Hornfeck","doi":"10.1007/s11224-025-02637-w","DOIUrl":"10.1007/s11224-025-02637-w","url":null,"abstract":"<div><p>A mathematical model is presented which creates four novel classes of <i>m</i>-fold cyclic twins in two dimensions, in addition to one class previously known. Each member of a class is characterized by four integer parameters: the twin modulus <i>m</i>, naturally describing the rotational symmetry of the twin, and three more parameters, <span>(mu )</span>, <span>(nu )</span>, and <span>(sigma )</span>, respectively, related to the properties of an integer inclination sequence fundamental for the generation of the cyclic twins by an <i>m</i>-fold composition of discrete circle involute spirals. A selection of the most interesting cases is depicted for each class, and a number of potential applications are discussed.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"2007 - 2019"},"PeriodicalIF":2.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02637-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145665987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Paradigms and paradoxes: what is the enthalpy of formation of triglycine or should we have asked “What are the enthalpies of formation of the triglycines”?","authors":"Stefan Perisanu,&nbsp;Maja Ponikvar-Svet,&nbsp;Kathleen Frances Edwards,&nbsp;Joel Fredric Liebman","doi":"10.1007/s11224-025-02624-1","DOIUrl":"10.1007/s11224-025-02624-1","url":null,"abstract":"<div><p>The current paper discusses the enthalpy of formation of triglycine. Upon asking “What is the enthalpy of formation of triglycine?”, we find that there are two non-isomeric species that are generally referred to as “triglycine”: glycylglycylglycine and nitrilotriacetic acid. In the current paper the enthalpies of formation of these two species termed \"triglycines\" are discussed and related to each other. In addition, a similar analysis is carried out for the related “diglycines”.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 1","pages":"41 - 45"},"PeriodicalIF":2.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02624-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Triply periodic surfaces based on metal-organic frameworks","authors":"Mikhail I. Smolkov,&nbsp;Ekaterina O. Bukhteeva,&nbsp;Ekaterina D. Barabanova,&nbsp;Alexander F. Krutov,&nbsp;Vladislav A. Blatov","doi":"10.1007/s11224-025-02631-2","DOIUrl":"10.1007/s11224-025-02631-2","url":null,"abstract":"<div><p>With our previously developed method, we generated triply periodic surfaces (TPSs) including 131 minimal surfaces (TPMSs) using crystal structures of 923 metal-organic frameworks (MOFs) as templates. Our approach is based on the topological representation of a MOF structure as a periodic net with the subsequent construction of the natural tiling for the net and generation of TPSs/TPMSs from the faces of the tiles. The TPMSs were classified into nine topological types, three of which were previously unreported. The surfaces were optimized through smoothing and finite-thickness procedures and deposited in a database together with their topological descriptors. Being designed for practical applications, the surfaces are provided in formats compatible with additive manufacturing and standard software tools. Based on some TPMSs, we fabricated periodic porous samples and experimentally showed that they can possess better mechanical properties than the corresponding bulky material. This work expands the repertoire of known minimal surfaces and bridges the gap between micro- and macrostructures in materials design and fabrication. The relations between atomic crystalline architectures and materials with regular structure including metamaterials support the ideas of generalized crystallography disseminated by Alan Mackay long ago (Struct Chem 13:215–220, 2022).</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"1993 - 2006"},"PeriodicalIF":2.2,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145665986","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":"Some attempts toward 3-dimensional phyllotaxy","authors":"Rémy Mosseri,&nbsp;Jean-François Sadoc","doi":"10.1007/s11224-025-02632-1","DOIUrl":"10.1007/s11224-025-02632-1","url":null,"abstract":"<div><p>This paper investigates several distinct attempts to generalize in higher dimension the standard 2-dimensional phyllotaxy set construction. We first recall known constructions for these sets on 2<i>D</i> manifolds of constant curvature (the Euclidean plane <span>(mathbb {R}^2)</span>, the sphere <span>(mathbb {S}^2)</span> and the hyperbolic plane <span>(mathbb {H}^2)</span>). We then propose a first attempt to get a 3<i>D</i> phyllotactic set by piling up suitably shifted Euclidean 2<i>D</i> phyllotactic sets. A different, radially triggered, solution is then analyzed. An interesting phyllotactic set on the hypersphere <span>(mathbb {S}^3)</span> is then generated using a Hopf fibration approach. Finally, a simple 4-dimensional example is presented, generated as a simple product of two 2-dimensional planar sets. A 3<i>D</i> phyllotaxy candidate is then derived by applying a “Cut and Project” algorithm.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"1963 - 1972"},"PeriodicalIF":2.2,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145666011","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":"Retraction Note: Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules","authors":"Farag M. A. Altalbawy,&nbsp;Ali Fawzi Al-Hussainy,&nbsp;Suhas Ballal,&nbsp;Mekha Monsi,&nbsp;Chakshu Walia,&nbsp;G. V. Siva Prasad,&nbsp;Masar Almuttairi,&nbsp;Karar R. Al-Shami,&nbsp;Marwa Akram Nafea,&nbsp;Ahmed Mohsin Alsayah","doi":"10.1007/s11224-025-02629-w","DOIUrl":"10.1007/s11224-025-02629-w","url":null,"abstract":"","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"2379 - 2379"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145666035","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":"Standard redox potential of [Co(bpy)(_3)](^{2+/3+}) and [Co(phen)(_3)](^{2+/3+}) redox couples using a density functional theory protocol","authors":"Sapajan Ibragimov,&nbsp;Leonard Komando","doi":"10.1007/s11224-025-02628-x","DOIUrl":"10.1007/s11224-025-02628-x","url":null,"abstract":"&lt;div&gt;&lt;p&gt;The electronic structures and redox properties of the [Co(bpy)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{2+/3+}}})&lt;/span&gt; and [Co(phen)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{2+/3+}}})&lt;/span&gt; redox couple were investigated using the two different exchange–correlation functional, namely CAM-B3LYP and TPSSh, with the def2-SVP and def2-TZVP basis sets. Our results indicate that [Co(bpy)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{2+}}})&lt;/span&gt; and [Co(phen)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{2+}}})&lt;/span&gt; complexes exhibit a high-spin ground state, whereas [Co(bpy)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{3+}}})&lt;/span&gt; [Co(phen)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{3+}}})&lt;/span&gt; complexes adopt a low-spin ground state. Both basis sets and exchange–correlation functionals consistently predict the same ground-state spin configurations for these complexes. For &lt;span&gt;([ text {Co(bpy)}_{varvec{3}} ]^{{varvec{2+}}})&lt;/span&gt;, the energy gap between the doublet and quartet spin states is relatively small when using the TPSSh functional, amounting to 2.21 kcal/mol with the Def2-SVP basis set and 0.09 kcal/mol with the Def2-TZVP basis set. In contrast, when the CAM-B3LYP functional is employed, the energy splitting becomes significantly larger, with values of 7.91 kcal/mol and 6.12 kcal/mol for the Def2-SVP and Def2-TZVP basis sets, respectively. We also observed similar trends for &lt;span&gt;([ text {Co(phen)}_{varvec{3}} ]^{{varvec{2+}}})&lt;/span&gt;. In contrast, &lt;span&gt;([ text {Co(bpy)}_{varvec{3}} ]^{{varvec{3+}}})&lt;/span&gt; exhibits a significantly larger energy separation between spin states. Using the CAM-B3LYP functional, the energy difference between the singlet ground state and the quintet excited state is calculated to be 41.42 kcal/mol and 42.07 kcal/mol with the Def2-SVP and Def2-TZVP basis sets, respectively. When the TPSSh functional is employed, this singlet-quintet energy gap becomes slightly larger, further reinforcing the strong preference for the low-spin singlet configuration in the oxidized complex. Additionally, we have observed that adiabatic ionization potentials are less affected by the choice of basis when the CAM-B3LYP functional is used. In contrast, vertical ionization potential exhibits a more pronounced basis set dependence. However, ionization potentials calculated with the TPSSh functional exhibit significantly reduced sensitivity to basis set choice. The calculated oxidation potentials (&lt;span&gt;({varvec{E}}^{varvec{circ }})&lt;/span&gt;) using CAM-B3LYP functional for the [Co(bpy)&lt;span&gt;(_{varvec{3}})&lt;/span&gt;]&lt;span&gt;(^{{varvec{2+/3+}}})&lt;/span&gt; couple are 5.32 V and 5.26 V employing the def2-SVP and def2-TZVP basis sets, respectively, whereas (&lt;span&gt;({varvec{E}}^{varvec{circ }})&lt;/span&gt;) calculated at the TPSSh functional is 4.62 V and 4.55 V. We also have observed that the standard oxidation potential of &lt;span&gt;([ text {Co(phen)}_{varvec{3}} ]^{{varvec{2+/3+}}})&lt;/span&gt; is relatively higher than the values of [Co(bpy)&lt;","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 1","pages":"481 - 494"},"PeriodicalIF":2.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02628-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectroscopic characterization, and multiscale computational ınvestigation of a novel 1,2,4-triazole derivative targeting AChE, BChE, and COX enzymes","authors":"Ahmet Harmankaya,&nbsp;Hilal Medetalibeyoğlu,&nbsp;Abdurrahman Atalay,&nbsp;Ahmet Buğra Ortaakarsu,&nbsp;Sevda Manap,&nbsp;Ebru Koca,&nbsp;Çiğdem Yıldız,&nbsp;Nejdet Köçek,&nbsp;Haydar Yüksek","doi":"10.1007/s11224-025-02610-7","DOIUrl":"10.1007/s11224-025-02610-7","url":null,"abstract":"<div><p>In this study, a new 1,2,4-triazole derivative, 4-(((3-ethyl-5-oxo-1,5-dihydro-4<i>H</i>-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl benzoate (<b>MPB</b>), was synthesized and structurally confirmed using FTIR, UV–Vis, and ¹H and ¹³C-NMR spectroscopy. The electronic properties were examined at the B3LYP/6-311G(d,p) level through frontier molecular orbital (FMO) analysis, which revealed a HOMO–LUMO gap of 4.36 eV, indicating significant kinetic stability. Nonlinear optical (NLO) analyses revealed a first-order hyperpolarizability (β_tot) of 2.09 × 10⁻³⁰ esu, approximately 11 times greater than that of urea, suggesting strong NLO potential. Global reactivity descriptors showed a high ionization potential (6.18 eV), electron affinity (1.82 eV), and electrophilicity index (8.25 eV), indicating <b>MPB</b>’s stability and moderate reactivity. MEP, ELF, and LOL analyses highlighted electrophilic and nucleophilic regions of <b>MPB</b>. Molecular docking studies demonstrated that <b>MPB</b> binds effectively to acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and cyclooxygenases (COX-1 and COX-2), with interactions including <i>π</i>–<i>π</i> stacking (e.g., with Trp86, Phe297, and Tyr385) and multiple hydrogen bonds. Induced Fit Docking revealed conformational adaptability within the active sites. Molecular dynamics (MD) simulations over 200 ns confirmed the structural stability of <b>MPB</b>–protein complexes, with RMSD values around 1.5–2.0 Å. Markov State Model analyses (PCA, TICA-FES) further revealed distinct energy landscapes and conformational constraints, particularly for AChE and BChE, where <b>MPB</b> showed superior stability compared to reference inhibitors. These findings underscore <b>MPB</b>’s potential as a multifunctional pharmacophore with notable enzyme-inhibitory capabilities.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"1011 - 1039"},"PeriodicalIF":2.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388680","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":"Terpyridine-based metal complexes: a combined experimental and DFT investigation of electronic and vibrational properties","authors":"Navjot Kaur,&nbsp;Ehsan Ullah Mughal,&nbsp;Nafeesa Naeem,&nbsp;Amina Sadiq,&nbsp;Muhammad Naveed Zafar,&nbsp;Abdullah Yahya Abdullah Alzahrani","doi":"10.1007/s11224-025-02607-2","DOIUrl":"10.1007/s11224-025-02607-2","url":null,"abstract":"<div><p>In this study, a series of terpyridine-metal complexes (<b>C1–C9</b>) were subjected to detailed spectroscopic and theoretical analysis. Experimental characterization was carried out using ultraviolet-visible (UV-Vis) and infrared (IR) spectroscopy to probe electronic transitions and vibrational features. Complementary density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to optimize geometries, analyze frontier molecular orbitals, and simulate optical and vibrational spectra. Theoretical predictions closely matched experimental data, providing critical insights into metal–ligand interactions, charge distribution, and electronic transitions. To the best of our knowledge, this is the first report that offers a detailed and systematic computational analysis—covering geometry optimization, electronic spectra, vibrational modes, and frontier molecular orbitals—of terpyridine-based metal complexes within a single unified framework. The integration of computational and spectroscopic approaches offers a comprehensive understanding of the structure–property relationships governing these terpyridine systems. The findings underscore the value of DFT-based methods in rationalizing spectral features and guiding the design of terpyridine-derived functional materials for advanced technological applications.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"995 - 1010"},"PeriodicalIF":2.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388678","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}