Journal of Molecular Structure最新文献

{"title":"A study on complexation of Zn(II) salts with 4-aryl-2-(pyridin-2-yl)quinolines: The influence of anions on the complex structures and their luminescent properties","authors":"Nguyen Hien ,&nbsp;Nguyen Nhat Khanh ,&nbsp;Van Thong Pham ,&nbsp;Tran Ngoc Dung ,&nbsp;Hoang Tuan Duong ,&nbsp;Nguyen Hoang Giang ,&nbsp;Nguyen Duc Anh ,&nbsp;Luc Van Meervelt ,&nbsp;Le Thi Hong Hai","doi":"10.1016/j.molstruc.2024.140526","DOIUrl":"10.1016/j.molstruc.2024.140526","url":null,"abstract":"<div><div>A novel ligand, 6‑methoxy-4-(4-methoxyphenyl)-2-(pyridin-2-yl)quinoline (PQ) was synthesized and studied for its interaction with ZnX₂.nH₂O (X: Cl^-, OAc^-,<span><math><msubsup><mtext>NO</mtext><mn>3</mn><mo>−</mo></msubsup></math></span>) to form three complexes of the type [Zn(X₂)(PQ)(H₂O)_n] (<strong>Zn1</strong>-<strong>Zn3</strong>) with high yields, ranging from 75 to 94 %. The structures of <strong>Zn1</strong>–<strong>Zn3</strong> were fully characterized using ESI mass spectrometry, IR and ¹H NMR spectroscopy, and single-crystal X-ray diffraction (for <strong>Zn1</strong> and <strong>Zn3</strong>). Spectroscopic analyses revealed that Spectroscopic analyses revealed that the central atom Zn(II) in <strong>Zn1, Zn2</strong>, and <strong>Zn3</strong> has the coordination numbers of 4, 5, and 6, respectively. In these complexes, Zn(II) coordinates with the PQ ligand through its two nitrogen atoms, while the remaining coordination sites are occupied by anions such as Cl^-, OAc, <span><math><msubsup><mtext>NO</mtext><mn>3</mn><mo>−</mo></msubsup></math></span>, or by H₂O. The results also indicate that the optical properties of the Zn(II) complexes depend not only on the primary organic ligand QP but also on the secondary inorganic ligands. In THF, the complexes <strong>Zn1</strong> and <strong>Zn3</strong>, which contain chlorido and nitrato ligands exhibit intense fluorescence blue emissions at 443 and 462 nm with quantum yields of 0.66 and 0.70, respectively. Although the complex <strong>Zn2</strong> has the weakest emission in THF, it exhibited the strongest blue emission intensity in solid state. In addition, computational studies provided insights into the structural and electronic properties, showing a strong correlation with experimental data. The calculated absorption and emission spectra were promarily based on the transition between HOMO and LUMO (π-π*) with high oscillator strength.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140526"},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Precise synthesis of cyclopropyl methyl ketone via proton transfer of 5-chloro-2-pentanone driven by hydrogen bonds","authors":"Qianqian Xing ,&nbsp;Xiaoliang Jia ,&nbsp;Shiyu Jia ,&nbsp;Yongqin Qi ,&nbsp;Yuqi Wang ,&nbsp;Yingxiong Wang ,&nbsp;Xianglin Hou","doi":"10.1016/j.molstruc.2024.140564","DOIUrl":"10.1016/j.molstruc.2024.140564","url":null,"abstract":"<div><div>The traditional synthesis methods of cyclopropyl methyl ketone (CPMK) have some disadvantages such as low yield, slow reaction rate and unclear catalytic mechanism. To solve these problems, a new strategy is developed to synthesize CPMK from 5‑chloro-2-pentanone (CPE) using 1,8-diazabicyclo[5.4.0]undec‑7-ene (DBU). Experiment results show that the yield of CPMK reached a maximum of 96.5 % in DBU at 40 °C for 30min. The mechanism study shows that the hydrogen bond between DBU and CPE is the key to drive the deprotonation and cyclization of CPE. The hydrogen bond is formed between the N atom on C = N of DBU and the α-H on the methylene group associated with the carbonyl group on CPE. The catalyst DBU is converted into [DBUH]⁺Cl⁻, which can be reclaimed and recycled completely. The density functional theory (DFT) calculation confirmed the existence of molecular hydrogen bonds and proved that the hydrogen bond driving force is the key to the reaction. The hydrogen bond driven mechanism provides a new idea for the basic research of cyclization reaction.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140564"},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The role of intra and intermolecular interactions on the conformational dynamics of 2-halo-1-phenylpropanols: Structure and solvent effects","authors":"Camila Botin Francisco ,&nbsp;Fernanda Franco Dourado ,&nbsp;Cleverton de Souza Fernandes ,&nbsp;Gisele de Freitas Gauze ,&nbsp;Ernani Abicht Basso","doi":"10.1016/j.molstruc.2024.140493","DOIUrl":"10.1016/j.molstruc.2024.140493","url":null,"abstract":"<div><div>Experimental and theoretical ³<em>J</em>_H_<img>_H scalar coupling constants allowed the identification of the conformational landscape of <em>erythro</em> (<em>e</em>X) and <em>threo</em> (<em>t</em>X) 2-halo-1-phenylpropanols (halo = F, Cl, and Br). NMR scalar coupling constants captured dynamics of the O<img>C-C-X dihedral and OH rotameric states, in a dynamic and solvent-dependent equilibrium. The <em>erythro</em> series revealed a particular halogen-dependent equilibrium, which showed different sensitivity to the media, especially in acetone, where the <em>e</em>F populations were completely shifted. At the same time, <em>threo</em> showed a highly solvent-sensitive equilibrium. NBO calculations showed the importance of electron delocalization over steric and electrostatic effects to stabilize the preferred <em>synclinal</em> conformer in both diastereomers. A Principal Component Analysis (PCA) on the NBO stabilization energies pointed to a complex mixture of electronic delocalization happening simultaneously. Hyperconjugative interactions are significant, but they are not the only important effect. Non-covalent interactions were also identified through NCI surfaces. Hydrogen bonds and intramolecular C-X···π and C<img>H···π interactions were proved to act differently in the two diastereomers, affecting their equilibria in different ways. Nuclear Overhauser (NOE) NMR experiments point to an intramolecular C<img>H···π contact, while ¹H NMR of the aromatic hydrogens evidence an intermolecular effect of acetone and DMSO on the phenyl ring. DFT with explicit solvation shows a solvent shell favoring intermolecular C<img>H···π contacts, in agreement with the experiments. This thorough analysis revealed that intra- and intermolecular factors contribute to the preference for the <em>synclinal</em> conformer in the studied compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140493"},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction","authors":"Jian-Fei Sun ,&nbsp;Yu-Jin Qin ,&nbsp;Yong-Liang Zhang ,&nbsp;Zhan-You Sa ,&nbsp;Jie Liu ,&nbsp;Yu-Hua Wang ,&nbsp;Chun-Yuan Wang ,&nbsp;Qing-Lei Tan","doi":"10.1016/j.molstruc.2024.140534","DOIUrl":"10.1016/j.molstruc.2024.140534","url":null,"abstract":"<div><div>The synthesis of cyclic carbonates, which are essential solvents for lithium-ion batteries, through the cycloaddition of carbon dioxide (CO₂) and epoxides, and further ester exchange with methanol to form linear carbonates has always been one of the effective ways for CO₂ resource utilization. In this work, the kinetics and reactor technology selection of ionic liquids as catalysts for CO₂ conversion were analyzed from the perspective of process systems engineering. Firstly, ethanol (EtOH) was used as the solvent, and 1‑butyl‑3-methylimidazolium bromide ([Bmim] Br) was used to catalyze the CO₂ cycloaddition reaction in a batch reactor. The effect of reaction conditions on the kinetic performance of synthesizing propylene carbonate (PC) was studied. Secondly, a supported polyelectrolyte liquid membrane was designed and prepared, and a continuous ionic liquid membrane reactor was established for the continuous catalytic reaction of CO₂ and epichlorohydrin (PO). The performance of the continuous catalytic reaction was studied and compared with batch reaction experiments. Based on the results of kinetic experiments, the reaction order of the reaction rate equation and the activation energy in the reaction system were determined. Finally, under the premise of achieving high PC yield goals and optimizing process conditions, a dual zone dynamic modeling was conducted on the batch reactor to guide the comprehensive evaluation of technology, economy, and environment under uncertain conditions, laying the foundation for the pilot scale clean production of high-value chemicals synthesized by chemical conversion of CO₂.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140534"},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142577943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and characterization of a new nanocomposite, Genista Scorpius fibers/Poly (diallyldimethylammonium chloride)/zero valent silver: Application to the catalytic reduction of hazardous azo dyes in water","authors":"Raoudha Soury ,&nbsp;Mahjoub Jabli ,&nbsp;Ahmed Al Otaibi ,&nbsp;Sahar Y. Rajeh","doi":"10.1016/j.molstruc.2024.140573","DOIUrl":"10.1016/j.molstruc.2024.140573","url":null,"abstract":"<div><div>Biomass residues constitute a source of polymeric fibers, chemicals, biofuels, nanocomposites, etc. Their versatile physico-chemical characteristics and their aptitude to be chemically functionalized justify their employment in several domains. In the present study, <em>Genista Scorpius</em> fibers were used as a starting cellulosic substrate, functionalized with Poly (diallyldimethylammonium chloride), and zero valent silver nanoparticles. Several analytical methods including, SEM, FTIR, XRD, and TGA/DTG were used to analyze the chemical composition, morphological features, crystallinity, and thermal behavior of the studied samples. SEM analysis displayed the wide dispersion of the zero valent silver nanoparticles onto <em>Genista</em> surface. The XRD peaks observed at 2 thetas = 30.8°, 38.5°, and 44.2° confirmed the presence of zero valent silver nanoparticles onto the functionalized fibers surface<em>.</em> Highest residual masses were observed for the functionalized <em>Genista</em> fibers (46.46 %-50.04 %) compared to virgin fibers (17.37 %). The nanocomposites were more thermally stable than the virgin material. The nanocomposites were further investigated, as catalysts, for the catalytic reduction of Eriochrome Black T and Naphthol blue black B in aqueous suspension using sodium borohydride (NaBH₄) as a reducing agent. Several experimental conditions influencing the catalytic reduction including NaBH₄ concentration, initial dyes concentrations, time of reaction, and bath temperature were discussed. Eriochrome and Naphthol solutions were completely decolorized under the following optimum conditions: time = 8 min, pH = 6, NaBH₄ =1 M, C₀ = 40 mg/L, and <em>T</em> = 50 °C. The catalytic degradation of the azo dye solutions was analyzed using, zero-, first- and second-order reaction kinetics. The calculated activation energies were equal to 58.53 kj mol⁻¹ and 57.47 kj mol⁻¹ for Eriochrome and Naphthol solutions, respectively. These small values confirmed the efficiency of the use of the prepared nanocomposites in water purification.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140573"},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structure, spectral and Hirshfeld surface analysis of bis((pyridin-1-ium-4-yl)methanaminium) hexahalostannate(IV) dihalide","authors":"P.K. Kodamboev ,&nbsp;I.I. Abdullaev ,&nbsp;A.B. Ibragimov ,&nbsp;Y.Y. Yakubov ,&nbsp;N. Vijayan ,&nbsp;C. Balakrishnan","doi":"10.1016/j.molstruc.2024.140546","DOIUrl":"10.1016/j.molstruc.2024.140546","url":null,"abstract":"<div><div>Single crystals of the newly synthesized organic-inorganic hybrid salts, namely bis((pyridin-1-ium-4-yl)methanaminium) hexachlorostannate(IV) dichloride (1) and bis((pyridin-1-ium-4-yl)methanaminium) hexabromostannate(IV) dibromide (2), were successfully grown and subsequently subjected to detailed characterization using single-crystal X-ray diffraction analysis. The experimental XRD patterns exhibit sharp and high-intensity peaks, attesting to the high crystallinity and structural integrity of the synthesized compounds. The band gaps of the hybrid materials can be effectively tuned by altering the halide ion, as evidenced by the different band gaps of 4.21 eV for compound (1) and 2.93 eV for compound (2). Photoluminescence investigations reveal that both compounds emit fluorescence in the solid state at room temperature. Additionally, bond valence sum calculations have verified that tin possesses a formal oxidation state of +4. Examination of intermolecular interactions and crystal packing through Hirshfeld surface analysis.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140546"},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of colorimetric probe using robust zinc-MOF and its consistent melamine sponge composite: Instantaneous N3–, La3+ sensing and degradation applications","authors":"Vibhav Shukla ,&nbsp;Nazrul Haq ,&nbsp;Kafeel Ahmad Siddiqui","doi":"10.1016/j.molstruc.2024.140560","DOIUrl":"10.1016/j.molstruc.2024.140560","url":null,"abstract":"<div><div>The crystalline sponge method (CSM), which involves soaking a target molecule into a crystalline metal-organic framework (MOF), offers a promising approach by eliminating the need for high-quality single crystals of the target compound. To broaden the scope of compounds that can be analyzed using CSM, it is essential to investigate various MOFs. In this study, we focused on evaluating the potential of a zinc-based MOF, specifically <strong>[Zn₃(Cei)₂((Bimb)₃] (Zinc-MOF),</strong> as a CSM host. We successfully synthesized and thoroughly characterized <strong>Zinc-MOF</strong>. Additionally, we developed a Zinc-MOF@melamine sponge (<strong>Zinc-MOF@MS</strong>) composite, which exhibited significant photocatalytic activity by degrading hazardous organic dyes such as Rose Bengal (RB) and Crystal Violet (CV), achieving degradation efficiencies of 98.95 % and 92.51 %, respectively, after 120 min of exposure to visible sunlight. The luminescent properties of the <strong>Zinc-MOF</strong> were also explored, demonstrating strong luminescent emission and excellent chemical stability. Furthermore, <strong>Zinc-MOF</strong> showed remarkable sensing capabilities, selectively detecting La³⁺ cations and N₃⁻ anions in aqueous solutions through luminescence quenching.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140560"},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Versatile biological activities of thiosemicarbazones and their metal complexes","authors":"Syeda Bakhtawar Zahra ,&nbsp;Ajmal Khan ,&nbsp;Nadeem Ahmed ,&nbsp;Maham Rafique ,&nbsp;Lamia Fatima ,&nbsp;Imtiaz Khan ,&nbsp;Javid Hussain ,&nbsp;Sana Khalid ,&nbsp;Hanan A. Ogaly ,&nbsp;Mesaik M. Ahmed ,&nbsp;Ahmed Al-Harrasi ,&nbsp;Zahid Shafiq","doi":"10.1016/j.molstruc.2024.140511","DOIUrl":"10.1016/j.molstruc.2024.140511","url":null,"abstract":"<div><div>One of the most crucial objectives in medicinal chemistry is the development of innovative and beneficial bioactive compounds with various biological activities. Thiosemicarbazone, which serves as a valuable precursor in synthesizing pharmaceutical compounds also acts as a chelating agent and forms complexes with transition metals. They demonstrate remarkable medicinal properties and seem advantageous in terms of generating less toxic and more potent medications. These complexes possess a broad range of biological activities, including antimicrobial, antiviral, anticancer, and antioxidant, and are used as enzyme inhibitory agents. This review summarizes recent works providing detailed information on the synthesis, characterization, and biological evaluation of several thiosemicarbazones and their metal complexes. Examining various metal complexes with distinct medicinal properties and structural characteristics this review aims to understand the diverse biological potential for therapeutic applications. This work aims to illuminate the potential of these compounds in pioneering innovative treatment modalities across diverse domains by developing knowledge about the structural characteristics that determine their various biological effects. The literature cited in this review covers a comprehensive period of research and development on thiosemicarbazones and their metal complexes, spanning a period of 17 years from 2006 to 2023, reflecting the evolution and current state of research in this field.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140511"},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of silica-supported cobalt acylpyrazolone complex and its catalytic performance in ethylbenzene oxidation","authors":"Grishma Vala ,&nbsp;Rajendrasinh N. Jadeja ,&nbsp;Aditya A. Puranik ,&nbsp;Ray J. Butcher","doi":"10.1016/j.molstruc.2024.140513","DOIUrl":"10.1016/j.molstruc.2024.140513","url":null,"abstract":"<div><div>A novel β-diketone-containing acylpyrazolone (2-(3-chlorophenyl)-3‑hydroxy-5-methyl-2,3-dihydro-1H-pyrazole-4-yl) (4-nitrophenyl) methanone [HL^C] ligand and its cobalt complex [Co(HL^C)₂(H₂O)₂] were synthesized and characterized. A silica-supported cobalt complex was synthesized as a heterogeneous catalyst to investigate the cobalt complex's catalytic activity. The characterization techniques used for the synthesized compounds are CHN analysis, SC-XRD, FT-IR, TGA, DRS spectra, BET and BJH measurements, ICP-MS, XPS, powder XRD and SEM. Without any solvent, the cobalt complex catalytic impact on the oxidation of ethylbenzene was investigated with tert‑butyl hydroperoxide (70 % TBHP) as an oxidant. The catalyst exhibited good conversion (88 % conversion) and selectivity (83 % acetophenone) in the oxidation of ethylbenzene. The catalyst shows no leaching occurred under the reaction conditions because it is stable and reusable for further reaction.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140513"},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite","authors":"Yinan Zhang ,&nbsp;Zhuoer Cai ,&nbsp;Jian Chen ,&nbsp;Xiu-Ni Hua ,&nbsp;Baiwang Sun","doi":"10.1016/j.molstruc.2024.140535","DOIUrl":"10.1016/j.molstruc.2024.140535","url":null,"abstract":"<div><div>Organic-inorganic hybrid phase transition materials have garnered significant attention due to their excellent properties and broad applications in energy storage, temperature control switches, and optoelectronic devices. The regulation of the phase transition temperature (T_c) is necessary as it determines the properties and applications of materials. (TMTBA)₂SnBr₆ (<strong>1</strong>) (TMTBA = <em>N,N,N</em>-trimethyl‑tert-butylammonium) was synthesized, featuring the T_c around 225 K and then (DMTBA)₂SnBr₆ (<strong>2</strong>) (DMTBA = <em>N,N</em>-dimethyl‑<em>tert</em>-butylaminium) was obtained. Progressively, the <strong>2</strong> exhibited a great enhancement of T_c at 404 K, with a ΔT_c reaching up to 179 K. Single-crystal structure analysis confirmed that <strong>1</strong> underwent isomorphic phase transitions, with the space groups of <em>Pnma</em>. In contrast, <strong>2</strong> underwent an order-disorder phase transition, and the space group changed from the low-temperature phase of <em>I</em>2/<em>c</em> to high-temperature phase of <span><math><mrow><mi>R</mi><mover><mn>3</mn><mo>¯</mo></mover></mrow></math></span>. What's more, the semiconductor properties and optical band gap of the materials were also investigated, 2.59 eV for <strong>1</strong> and 2.65 eV for <strong>2</strong>. It is believed that this work can enrich the field of phase transition materials and provide some guidance for the regulation of T_c.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1322 ","pages":"Article 140535"},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142659670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}