PolyhedronPub Date : 2026-03-15Epub Date: 2026-01-17DOI: 10.1016/j.poly.2026.117962
Jan Janczak
{"title":"Synthesis, structure and UV–vis characterization of arsenic(III) phthalocyanine obtained in iodine vapor: [(AsIIIPc)]2(I)2(As6I6)","authors":"Jan Janczak","doi":"10.1016/j.poly.2026.117962","DOIUrl":"10.1016/j.poly.2026.117962","url":null,"abstract":"<div><div>The new arsenic (III) phthalocyanine complex [(As<sup>III</sup>Pc)<sub>2</sub>(I)<sub>2</sub>(As<sub>6</sub>I<sub>6</sub>) - (<strong>1</strong>) was obtained in a crystalline form by direct reaction of phthalonitrile with arsenic powder in an oxidation atmosphere of iodine vapor. This complex is a unique example of arsenic phthalocyanine complex in which in both parts of the complex the arsenic is in different oxidation state: As<sup>3+</sup> in (AsPc)<sup>+</sup> unit and As<sup>1+</sup> in a neutral molecule As<sub>6</sub>I<sub>6</sub>. In the crystal the arsenic phthalocyanine (AsPc)<sup>+</sup> unit is non-planar, the arsenic(III) protrudes out of the cavity by 0.7699(12) Å, forming a saucer shape of Pc unit. The neutral, unique As<sub>6</sub>I<sub>6</sub> molecule is centrosymmetric in which there are six As<sup>1+</sup> joined together to form a six-membered ring As<sub>6</sub>I<sub>6</sub> in the chair conformation that is rendered dianionic As<sub>6</sub>I<sub>8</sub><sup>2−</sup> by the μ<sub>3</sub>-iodide anions that cap both faces of the ring. The interaction between the building units of the crystal was analyzed using the Hirshfeld surface and the analysis of the 2D fingerprint plots. UV–Vis absorption spectra of <strong>1</strong> were taken in CH<sub>2</sub>Cl<sub>2</sub> and toluene solutions in the concentration range from 8 × 10<sup>−5</sup> to 10<sup>−6</sup> mol/l. No significant changes related to aggregation in solutions were observed. The Q-band in toluene solution is red shifted by ∼10 nm in comparison to that in CH<sub>2</sub>Cl<sub>2</sub> solution. Oxidation of [(As<sup>III</sup>Pc)I]<sub>2</sub>(As<sub>6</sub>I<sub>6</sub>) yields As<sup>V</sup>Pc derivative. Both As<sup>III</sup> and As<sup>V</sup> phthalocyanine derivatives absorb near infrared light (600–900 nm) which should be intriguing with the point of view of potential use as photosensitizers for PDT and as an infrared cut filter for plasma display and silicon photodiodes as well as materials showing strong electron donors/acceptors properties.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117962"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146039935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PolyhedronPub Date : 2026-03-15Epub Date: 2026-01-24DOI: 10.1016/j.poly.2026.117981
Abrar Nazir , Ali B.M. Ali , Ejaz Ahmad Khera , Muhammad Faizan , Awatif Alshamari , Dalia H. Elkamchouchi , Ramesh Sharma
{"title":"Unraveling the multifunctional prospects of novel GaSiX3 (X = Cl, I) ternary perovskites for solar cells applications and green energy: A density functional theory approach","authors":"Abrar Nazir , Ali B.M. Ali , Ejaz Ahmad Khera , Muhammad Faizan , Awatif Alshamari , Dalia H. Elkamchouchi , Ramesh Sharma","doi":"10.1016/j.poly.2026.117981","DOIUrl":"10.1016/j.poly.2026.117981","url":null,"abstract":"<div><div>In present work, we assessed the structural, electronic, optical, and charge transport features of novel GaSiX<sub>3</sub> (where X = Cl, I) perovskites using density functional theory, with a focus on their probable applications in optoelectronics and solar cells. We employed the formation energy, binding energy, tolerance factor, and the Murnaghan equation of state to confirm the structural and thermodynamic stability of the studied composites. The band structure and total density of states (TDOS) results indicate that the band gaps of 2.85 eV for GaSiCl<sub>3</sub> and 1.02 eV for GaSiI<sub>3</sub> have been observed, respectively. The partial density of states indicates that the contributions to the formation of the valence and conduction bands arise from the Ga-<em>4p</em>, Si-<em>3p</em>, Cl-<em>3s</em>, and I-<em>5p</em> energy states. Regarding optical behavior, GaSiI<sub>3</sub> is a good choice for optoelectronic and solar cell applications since it exhibits the greatest conductivity and absorption of electromagnetic radiation (156–553 nm) in the visible and ultraviolet regions. Using the BoltzTraP code, the thermoelectric properties of the perovskites under study have been computed. These findings regarding the thermoelectric parameters reveal that these composites are suitable for thermoelectric devices due to their higher electrical conductivity, power factor, and figure of merit values. The results of the composites being studied offer a new avenue for researchers to explore possible applications in solar cells and thermoelectric applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117981"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Polymeric silver(I) complex of a pyridine–1,2,3-Triazole ligand with potent cytotoxic and antibacterial activity","authors":"Sümeyye Dilitatlı , Fatma Gül Özçelik Demirbanka , Vickie McKee , Muhammet Köse","doi":"10.1016/j.poly.2026.117989","DOIUrl":"10.1016/j.poly.2026.117989","url":null,"abstract":"<div><div>1,2,3-Triazoles are privileged heterocyclic scaffolds with diverse pharmacological applications. Herein, we describe the synthesis, structural elucidation, and biological evaluation of a pyridine-substituted 1,2,3-triazole ligand (<strong>SM3</strong>) and its silver(I) coordination polymer (<strong>SM4</strong>). The triazole ligand was synthesized <em>via</em> Cu(I)-catalyzed azide–alkyne cycloaddition and characterized by FTIR, <sup>1</sup>H/<sup>13</sup>C NMR, mass spectra and elemental analysis. Complexation with AgNO<sub>3</sub> afforded a one-dimensional coordination polymer, as confirmed by single-crystal X-ray diffraction. <strong>SM3</strong> crystallizes in the orthorhombic <em>P</em>2₁2₁2₁ space group, while <strong>SM4</strong> adopts a polymeric chain architecture in the monoclinic <em>C</em>2/<em>c</em> system, with silver centers exhibiting distorted square-planar coordination <em>via</em> pyridine and triazole donors. Cytotoxicity was assessed using MTS assays against human chondrosarcoma (OUMS) and normal endothelial (HUVEC) cell lines. The Ag(I) complex (<strong>SM4</strong>) displayed pronounced cytotoxicity toward OUMS cells (IC<sub>50</sub> = 21.99 μg/mL), significantly exceeding the activity of cisplatin (IC<sub>50</sub> = 121.8 μg/mL), while demonstrating reduced toxicity toward HUVEC cells (IC<sub>50</sub> = 36.72 μg/mL). Antibacterial studies revealed that <strong>SM4</strong> exhibited inhibitory effects against <em>Escherichia coli</em>, <em>Klebsiella pneumoniae</em>, <em>Staphylococcus aureus</em>, and <em>Bacillus cereus</em> with MIC values in the range 1.25–2.5 mg/mL, whereas <strong>SM3</strong> was largely inactive. These results indicate that silver(I) coordination markedly enhances the bioactivity of pyridine–triazole ligands.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117989"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PolyhedronPub Date : 2026-03-15Epub Date: 2026-01-27DOI: 10.1016/j.poly.2026.117990
Farrah Nurkhaliza , Muhammad Ridwan , Agustina Sus Andreani
{"title":"Tunable synthesis of silver nanoparticles using γ-cyclodextrins: Influence of reaction parameters on morphology and colloidal stability","authors":"Farrah Nurkhaliza , Muhammad Ridwan , Agustina Sus Andreani","doi":"10.1016/j.poly.2026.117990","DOIUrl":"10.1016/j.poly.2026.117990","url":null,"abstract":"<div><div>In this research, silver nanoparticles (AgNPs) were synthesized through a chemical reduction pathway using γ-cyclodextrin (γ-CDs) as both reducing and stabilizing agents. The synthesis was conducted under systematically varied parameters, including pH, concentrations of silver nitrate and γ-CD, and reaction time. The as-synthesized AgNPs were characterized using UV–Vis spectroscopy, Transmission Electron Microscopy (TEM), Particle Size Analyzer (PSA), and Fourier Transform Infrared (FTIR). The findings revealed that these synthesis conditions had a significant influence on the morphology of AgNPs. Alkaline pH, increased silver nitrate and γ-CDs concentrations, and prolonged reaction times promoted the formation of smaller and more uniform nanoparticles, as indicated by a blue shift in the surface plasmon resonance (SPR) peak. The optimum synthesis conditions were identified as pH 11, AgNO<sub>3</sub> 2.5 × 10<sup>−4</sup> M, γ-CDs 0.03 M (molar ratio 1:120), and 30 min of reaction time. Under these conditions, TEM analysis showed an average particle size of 10.98 ± 1.17 nm. FTIR analysis confirmed the successful formation of AgNPs, indicated by the presence of a C<img>O peak, suggesting a redox interaction between AgNO<sub>3</sub> and γ-CDs. Zeta potential measurements demonstrated that the AgNPs exhibited values below −30 mV, indicating strong electrostatic repulsion and high colloidal stability. Furthermore, the AgNPs solution remained stable after four months of storage. This work provided valuable insights into tailoring the physicochemical properties of AgNPs for specific applications by precisely controlling synthesis parameters.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117990"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PolyhedronPub Date : 2026-03-15Epub Date: 2026-01-20DOI: 10.1016/j.poly.2026.117979
Fatima S. Jalli, Tariq J. Alwan
{"title":"Fabrication and characterization of a Ppy/SnO2 nanocomposite gas sensor for low-concentration CO2 detection","authors":"Fatima S. Jalli, Tariq J. Alwan","doi":"10.1016/j.poly.2026.117979","DOIUrl":"10.1016/j.poly.2026.117979","url":null,"abstract":"<div><div>This study reports the development of a high-performance gas sensor for detecting CO<sub>2</sub> gas. The sensor is fabricated using a polypyrrole/tin dioxide (Ppy/SnO₂) nanocomposite with varying SnO₂ loadings (0–4 wt%). The sensing mechanism is attributed to the formation of p-n heterojunctions at the Ppy/SnO₂ interface, which significantly enhances the response. The optimal composite, containing 4 wt% SnO₂, demonstrated outstanding performance, achieving a remarkable sensitivity of up to 91% toward 5 ppm CO₂. Operating the sensor at a relatively low working temperature of 70 °C was found to be ideal, offering an excellent balance between high sensitivity and significantly improved response and recovery times. These findings establish the Ppy/SnO₂ nanocomposite as a promising material for fabricating efficient, low-power sensors for practical CO₂ leak detection applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117979"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Cadmium-organic frameworks for the multi-functional luminescence sensing of MnO4−, Cr2O72− and CrO42− in water","authors":"Xue-Yan Yan , Ke-Yan Xu , Si-Yi Cai, Jun-Jie Ding, Guang-Ju Weng, Jian-Mei Lu, Li-Xiong Shao","doi":"10.1016/j.poly.2026.117991","DOIUrl":"10.1016/j.poly.2026.117991","url":null,"abstract":"<div><div>Herein, by traditional solvothermal method, two-dimensional cadmium-organic frameworks (referred to as SLX-7), were successfully synthesized and structurally characterized. Due to the satisfactory luminescence property, SLX-7 can be used as a multi-responsive luminescence sensor for MnO<sub>4</sub><sup>−</sup>, Cr<sub>2</sub>O<sub>7</sub><sup>2−</sup> and CrO<sub>4</sub><sup>2−</sup> in water, with high selectivity and sensitivity, and good recyclability. The luminescence sensing mechanism was carefully studied, showing that the competitive absorption between SLX-7 and the analytes is responsible for the luminescence quenching.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117991"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PolyhedronPub Date : 2026-03-15Epub Date: 2026-01-25DOI: 10.1016/j.poly.2026.117985
Deep Kumar Bora , Shyamalee Patar , Sunita Laskar , Lakhya Jyoti Borthakur
{"title":"Fabrication of Co-Fe LDH supported on CNT and investigation of its photocatalytic activity towards degradation of malachite green dye","authors":"Deep Kumar Bora , Shyamalee Patar , Sunita Laskar , Lakhya Jyoti Borthakur","doi":"10.1016/j.poly.2026.117985","DOIUrl":"10.1016/j.poly.2026.117985","url":null,"abstract":"<div><div>Co-Fe layered double hydroxide (LDH) is a promising photocatalyst, however its wide band gap and limited charge separation hinder its visible light activity. In this study, a Co-Fe LDH@CNT nanocomposite was synthesized to enhance the photocatalytic performance. UV-DRS showed a blue shift in absorption edge from 226.80 nm to 223.58 nm for the composite with a significant band gap reduction from 2.73 eV to 2.10 eV. This reduction in band gap is attributed to interfacial charge transfer and improved conductivity due to CNTs. The composite exhibited superior photocatalytic degradation of malachite green (MG) dye, achieving over 96% removal within 45 min, compared to 82.42% in 120 min by the bare Co-Fe LDH. The apparent rate constant increased from 0.014 min<sup>−1</sup> for the bare Co-Fe LDH to 0.072 min<sup>−1</sup> for the composite. CNTs enhanced the charge carrier mobility, reduced recombination and promoted the generation of reactive oxygen species •OH and <span><math><mrow><msubsup><mi>O</mi><mn>2</mn><mrow><mo>•</mo><mo>−</mo></mrow></msubsup></mrow></math></span>. The effect of pH, initial dye concentration and presence of inorganic salts on the degradation efficiency was also studied. The study confirms that CNTs effectively tune the band structure of Co-Fe LDH and significantly improved its photocatalytic efficiency, offering a scalable approach for the degradation of organic dyes under visible light</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117985"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PolyhedronPub Date : 2026-03-15Epub Date: 2026-01-22DOI: 10.1016/j.poly.2026.117975
Jacob P. Brannon , Joseph M. Sperling , Thomas E. Albrecht
{"title":"Comprehensive analysis of pseudo-octahedral lanthanide(III) and uranium(IV and VI) tri-(3,5-dimethoxyphenyl)phosphine oxide complexes","authors":"Jacob P. Brannon , Joseph M. Sperling , Thomas E. Albrecht","doi":"10.1016/j.poly.2026.117975","DOIUrl":"10.1016/j.poly.2026.117975","url":null,"abstract":"<div><div>By utilizing tri-(3,5-dimethoxyphenyl)phosphine oxide (OP(Ph<sup>3,5OMe</sup>)<sub>3</sub>) as a bulky ligand for complexing <em>f</em>-block elements, a series of pseudo-octahedral complexes of the form <em>mer</em>-LnBr<sub>3</sub>(OP(Ph<sup>3,5OMe</sup>)<sub>3</sub>)<sub>3</sub> (Ln<sup>3+</sup> = La<sup>3+</sup>–Lu<sup>3+</sup> excluding Pm<sup>3+</sup>) were synthesized and characterized. This synthetic procedure was then applied to U(IV) and U(VI) where the <em>trans</em>-UX<sub>4</sub>(OP(Ph<sup>3,5OMe</sup>)<sub>3</sub>)<sub>2</sub> and <em>trans</em>-U<sup>VI</sup>O<sub>2</sub>X<sub>2</sub>(OP(Ph<sup>3,5OMe</sup>)<sub>3</sub>)<sub>2</sub> (X<sup>−</sup> = Cl<sup>−</sup>, Br<sup>−</sup>, I<sup>−</sup>) complexes were obtained. The pseudo-octahedral local geometry about the metal centers was retained in all 20 compounds. These complexes were characterized by sc-XRD, p-XRD, solid-state Raman spectroscopy, solution and solid-state UV–vis-NIR spectroscopy, and <sup>1</sup>H, <sup>13</sup>C, and <sup>31</sup>P NMR spectroscopies. UV–vis-NIR spectra show only a few, weak 4<em>f</em> → 4<em>f</em> transitions for the lanthanide complexes as well as a reduction in the number and intensity of 5<em>f</em> → 5<em>f</em> transitions for U<sup>4+</sup>. This is ascribed to the pseudo-centrosymmetric, local coordination environment enforcing Laporte's selection rules. Bond metrics were used in conjunction with Natural Bonding Orbital (NBO) calculations to obtain the Natural Localized Molecular Orbitals (NLMOs) for investigation of the covalent contributions to bonding as it relates to the Inverse Trans Influence. There is a mild polarization of the Ln–L bonds that causes slightly heightened orbital mixing, but these effects are small in comparison with the U(IV) and U(VI) complexes. The observed orbital mixing is weak, but stronger than expected for a hard donor ligand with the Ln(III) cations. In contrast, the U(IV) and U(VI) complexes yield results similar to what would be expected in the lanthanide complexes based on Fajan's rules.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"288 ","pages":"Article 117975"},"PeriodicalIF":2.6,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PolyhedronPub Date : 2026-03-01Epub Date: 2026-01-07DOI: 10.1016/j.poly.2025.117952
John Williams D
{"title":"Facile synthesis of PCz/MnO2/GO heterojunction for enhanced photocatalytic activity towards congo red dye under various light irradiations","authors":"John Williams D","doi":"10.1016/j.poly.2025.117952","DOIUrl":"10.1016/j.poly.2025.117952","url":null,"abstract":"<div><div>This manuscript aims to develop the PCz/MnO<sub>2</sub>/GO (PMG) p–n–p heterojunction harnessing UV and natural sunlight irradiation for the degradation of dyes. The synthesized PCz, MnO<sub>2</sub>, GO, MnO<sub>2</sub>/GO (MG) and PMG were exposed to XRD studies which exhibited the primitive tetragonal structure. The UV spectrum of PMG exhibited a peak at 336 nm which has the potential to absorb the UV and direct sunlight. The PMG manifested non-uniform spherical like morphology and demonstrated higher thermal stability than the MG and PCz. The PMG exhibited enhanced photo catalytic performance towards congo red (CR) dye under UV (97.5%) and natural sunlight (98.5%) irradiation. The rate constants (k) of PMG was 0.09755 which is 2.29 times greater than GO (0.04246) under identical conditions. Electrochemical impedance spectroscopy study under light medium reveals smaller arc radius for the excellent electron-hole separation. The PL study discloses that the PMG heterojunction was highly efficient in the separation of charge carriers. The ESR study shows that the superoxide and hole were the major radicals involved in the degradation of PMG. Furthermore, the heterojunction revealed exceptional stability after four successive cycles with only a 3–7% loss in photocatalytic efficiency. The prepared p–n–p heterojunction could be used as a valuable photocatalysts which intimidate the toxic waste products from the textile industries.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"287 ","pages":"Article 117952"},"PeriodicalIF":2.6,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145929094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Methanol-templated supramolecular assembly in cadmium(II)-anthracene-vinylpyridyl complexes: from isostructurality to photophysical behavior","authors":"Devendra Dewangan , Uma Kurakula , Smita Singh , Sesha Vempati , Raghavender Medishetty","doi":"10.1016/j.poly.2025.117953","DOIUrl":"10.1016/j.poly.2025.117953","url":null,"abstract":"<div><div>Five novel cadmium(II) coordination complexes incorporating 9-anthracenecarboxylic acid and 4-vinylpyridine derived ligands, [Cd(9AC)<sub>2</sub>(4spy)<sub>2</sub>(MeOH)]·MeOH (<strong>1</strong>), [Cd(9AC)<sub>2</sub>(3tpy)<sub>2</sub>(MeOH)]·MeOH (<strong>2</strong>), [Cd(9AC)<sub>2</sub>(2tpy)<sub>2</sub>(MeOH)]·MeOH (<strong>3</strong>), [Cd<sub>2</sub>(9AC)<sub>4</sub>(2tpy)(MeOH)<sub>3</sub>] (<strong>4</strong>), and [Cd(9AC)<sub>4</sub>]·2(H-2tpy) (<strong>5</strong>) (where 9AC = 9-anthracenecarboxylate, 4spy = 4-styrylpyridine, 3tpy = 4-(2-(thiophen-3-yl)vinyl)pyridine, 2tpy = 4-(2-(thiophen-2-yl)vinyl)pyridine, MeOH = methanol) have been synthesized and characterized by single-crystal X-ray diffraction. Their UV–visible absorption, luminescence, and thermal properties were examined. Compounds <strong>1</strong>, <strong>2</strong> and <strong>3</strong> depicted structural similarity where these compounds have N and O atoms coordinated to Cd from the 4-vinylpyridine-derived ligands, methanol and 9AC ligand, along with one lattice methanol. This methanol molecule formed H-bond with neighboring Cd complex and this way the chain structure is propagated. Compounds <strong>2</strong> and <strong>3</strong> are isostructural in nature whereas <strong>1</strong> has shown low packing similarity. This similarity is mainly derived by the benzene-thiophene exchange rule as well as positional change of S atom. The influence of methanol on the formation of supramolecular chains propagating in opposite directions analogous to that of DNA strands. All these compounds displayed comparable thermal stability, optical characteristics, and structural features. Meanwhile, <strong>4</strong> and <strong>5</strong> have different stoichiometry and structural packing attributed to the variable coordination geometries accessible to cadmium. Hirshfeld surface analysis highlighted the significant role of van der Waals interactions in crystal packing, and these structures would be interesting to understand the role of solvent, metal geometries and solid-state packing.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"287 ","pages":"Article 117953"},"PeriodicalIF":2.6,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145915218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}