Journal of the Iranian Chemical Society最新文献

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Fabrication of CaTiO3 modified glassy carbon electrode-based hydrogen peroxide sensor 制作 CaTiO3 改性玻璃碳电极型过氧化氢传感器
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-15 DOI: 10.1007/s13738-024-03058-y
Khursheed Ahmad, Theophile Niyitanga, Aarti Pathak, Rais Ahmad Khan, Mohd Quasim Khan
{"title":"Fabrication of CaTiO3 modified glassy carbon electrode-based hydrogen peroxide sensor","authors":"Khursheed Ahmad,&nbsp;Theophile Niyitanga,&nbsp;Aarti Pathak,&nbsp;Rais Ahmad Khan,&nbsp;Mohd Quasim Khan","doi":"10.1007/s13738-024-03058-y","DOIUrl":"10.1007/s13738-024-03058-y","url":null,"abstract":"<div><p>Herein, we reported the construction of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) sensor using calcium titanate modified screen printed electrode (CaTiO<sub>3</sub>@SPE). The CaTiO<sub>3</sub> has been synthesized via hydrothermal method using calcium nitrate tetrahydrate and titanium butoxide as the Ca and Ti source. The CaTiO<sub>3</sub> was characterized by many physiochemical techniques such as powder X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), Brunauer–Emmett–Teller (BET) and scanning electron microscopy (SEM). The XRD analysis revealed the existence of decent crystalline nature in the synthesized material, while EDX results demonstrated its good phase purity. The SEM micrographs suggested that CaTiO<sub>3</sub> has flakes-like surface structure. The BET results also indicated that CaTiO<sub>3</sub> has specific surface area of 57.6 m<sup>2</sup>/g. Furthermore, CaTiO<sub>3</sub> was used as the electrode material and CaTiO<sub>3</sub>@SPE has been constructed using drop-casting method. The fabricated CaTiO<sub>3</sub>@SPE was used for the sensing of H<sub>2</sub>O<sub>2</sub> using cyclic voltammetry and linear sweep voltammetry methods. The CaTiO<sub>3</sub>@SPE exhibited reasonable limit of detection of 0.08 µM with good selectivity, stability and repeatability.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 8","pages":"2147 - 2157"},"PeriodicalIF":2.2,"publicationDate":"2024-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141337523","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}
引用次数: 0
An optimized smartphone-based colorimetric detection method for evaluating the fluoride released in tea extracts from different brewing conditions 基于智能手机的优化比色检测方法,用于评估不同冲泡条件下茶叶提取物中的氟释放量
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-13 DOI: 10.1007/s13738-024-03057-z
Le-Thi Anh-Dao, Do Minh-Huy, Nguyen Thu-Huong, Vo-Thi Tuong-Thu, Nguyen-Thi Kim-Sinh, Nguyen Thanh-Nho, Nguyen Cong-Hau
{"title":"An optimized smartphone-based colorimetric detection method for evaluating the fluoride released in tea extracts from different brewing conditions","authors":"Le-Thi Anh-Dao,&nbsp;Do Minh-Huy,&nbsp;Nguyen Thu-Huong,&nbsp;Vo-Thi Tuong-Thu,&nbsp;Nguyen-Thi Kim-Sinh,&nbsp;Nguyen Thanh-Nho,&nbsp;Nguyen Cong-Hau","doi":"10.1007/s13738-024-03057-z","DOIUrl":"10.1007/s13738-024-03057-z","url":null,"abstract":"<p>A smartphone-based colorimetric detection method was optimized for measuring the fluoride content in tea extracts using zirconium-xylenol orange reagent. The images of the formed color complex in the presence of fluoride were captured and analyzed their color components through the RGB (Red, Green, Blue) vector values. To maintain the capturing conditions, a colorimetric box (150 × 70 × 90 mm) was self-designed by optimizing the smartphone camera-sample holder/cuvette distance and inside brightness. The calibration curve was constructed from 0.5 to 25 mg/L with the goodness of linearity (<i>R</i><sup>2</sup> &gt; 0.995). Favorable repeatability and reproducibility were obtained (RSD<sub>r</sub> = 5.01% and RSD<sub>R</sub> = 5.02%), according to the Appendix F of AOAC (2016). UV–Vis and F ion-selective electrode were simultaneously conducted as reference methods for the developed smartphone-based method, demonstrating comparable fluoride content results in tea extracts obtained from these methods. Using 2.5 g tea brewed in 100 mL of deionized water at 90 °C for 60 min, a descending fluoride content order was achieved: black tea (3.31–3.85 mg/L) &gt; oolong tea (2.38–2.65 mg/L) &gt; green tea (2.25–2.97 mg/L) &gt; white tea (2.28–2.31 mg/L). The smartphone-based method was also applied to evaluate the effects of different brewing conditions on the fluoride content in tea extracts, indicating the higher brewing temperature and prolonged time could accelerate the release of fluoride in tea extracts. This study provides a quality control tool for tea consumers and manufacturers as well as contributes to enrich the applications of smartphone-based methods in the food sections, especially for Vietnam with the diversity of agricultural products.</p>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 8","pages":"2137 - 2146"},"PeriodicalIF":2.2,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141348945","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}
引用次数: 0
Fabrication of ZnO/Ag photocatalyst and its photocatalytic degradation properties on trimethylamine 氧化锌/银光催化剂的制备及其对三甲胺的光催化降解性能
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-09 DOI: 10.1007/s13738-024-03055-1
Zhen Fan, Chunxia Li, Meijie Xu
{"title":"Fabrication of ZnO/Ag photocatalyst and its photocatalytic degradation properties on trimethylamine","authors":"Zhen Fan,&nbsp;Chunxia Li,&nbsp;Meijie Xu","doi":"10.1007/s13738-024-03055-1","DOIUrl":"10.1007/s13738-024-03055-1","url":null,"abstract":"<div><p>ZnO/Ag nanocomposite was prepared via in situ method by using silver nitrate and ZnSO<sub>4</sub> as the raw material. ZnO and ZnO/Ag were characterized by utilizing SEM, UV-vis, XRD, FTIR, and so on. The photocataytic degradation behaviors of ZnO and ZnO/Ag for trimethylamine (TEA) in air and solution were studied. The results indicated that ZnO/Ag had better photocatalytic degradation properties on trimethylamine under the condition of 0.06 g catalyst, 2 h photocatalytic time, and 15 A light intensity, and the degradation rates of TEA were up to 44 and 67% in air and solution, respectively. Furtherly, ZnO and ZnO/Ag also indicated perfect photocatalytic degradation properties toward to organic compounds in wastewater. Especially, the harmless treatment of triethylamine was achieved by using photocatalytic degradation method that provided a novel method for treating triethylamine. In all the above results leaded to a good application prospect of ZnO/Ag in the degradation of organic compounds in air and solution.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 8","pages":"2121 - 2126"},"PeriodicalIF":2.2,"publicationDate":"2024-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141367277","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}
引用次数: 0
Hybrid photocatalytic/photochemical degradation of 1,2-dichlorobenzene: kinetic, thermodynamic, operating cost, synergism and mineralization study 光催化/光化学混合降解 1,2-二氯苯:动力学、热力学、运行成本、协同作用和矿化研究
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-05 DOI: 10.1007/s13738-024-03044-4
Ali Reza Soleymani, Saeid Azimi, Azin Rahnama
{"title":"Hybrid photocatalytic/photochemical degradation of 1,2-dichlorobenzene: kinetic, thermodynamic, operating cost, synergism and mineralization study","authors":"Ali Reza Soleymani,&nbsp;Saeid Azimi,&nbsp;Azin Rahnama","doi":"10.1007/s13738-024-03044-4","DOIUrl":"10.1007/s13738-024-03044-4","url":null,"abstract":"<div><p>This study investigates the combined effects of UV/TiO<sub>2</sub> and UV/H<sub>2</sub>O<sub>2</sub> processes on the degradation of 1,2-dichlorobenzene in aqueous media, employing a recycled current photo-reactor equipped with a water jacket. Evaluation of various factors—initial pH, TiO<sub>2</sub> dosage, initial H<sub>2</sub>O<sub>2</sub> concentration, pollutant concentration, and temperature—contributed to the optimization of degradation rates and operational costs for both processes. For the degradation of 50 mg/L of DCB, the optimal operating conditions were found to be for UV/TiO<sub>2</sub>: pH = 3, [TiO<sub>2</sub>] = 30 mg/L and <i>T</i> = 25 °C, and for UV/H<sub>2</sub>O<sub>2</sub>: pH = 3, [H<sub>2</sub>O<sub>2</sub>]<sub>0</sub> = 350 mg/L and <i>T</i> = 25 °C. After 60 min of irradiation time, the degradation efficiency, pseudo first order rate constant and operational cost value for the UV/TiO<sub>2</sub> and UV/H<sub>2</sub>O<sub>2</sub> processes were as 98.9%, 0.0771 min<sup>−1</sup>, 11.6 $/m<sup>3</sup> and 96.3%, 0.0573 min<sup>−1</sup>, 11.8 $/m<sup>3</sup> respectively. Also, thermodynamic parameters of activation energy, enthalpy change, entropy change and standard Gibbs free energy were calculated as 21.78 (kJ/mol), 19.37 (kJ/mol), − 0.20 (kJ/mol K) and 73.34 (kJ/mol at 25 °C) for UV/TiO<sub>2</sub> process and 7.62 (kJ/mol), 5.18 (kJ/mol), − 0.25 (kJ/mol K) and 80.14 (kJ/mol at 25 °C) for UV/H<sub>2</sub>O<sub>2</sub> process. The investigation also encompassed the exploration of 13 hybridization scenarios, including UV/TiO<sub>2</sub>/H<sub>2</sub>O<sub>2</sub> and UV/H<sub>2</sub>O<sub>2</sub>/TiO<sub>2</sub>, revealing notable findings. Notably, a specific hybridization scenario, namely UV/TiO<sub>2</sub> (30 mg/L)/H<sub>2</sub>O<sub>2</sub>(250 mg/L), demonstrated a significant synergistic effect (29.5%). Evaluating pollutant mineralization unveiled compelling results, with approximately 85% mineralization achieved after 90 min for the UV/TiO<sub>2</sub>(30 mg/L)/H<sub>2</sub>O<sub>2</sub>(250 mg/L) scenario, showcasing a remarkable synergism (44%) in the mineralization process.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 7","pages":"1977 - 1996"},"PeriodicalIF":2.2,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141254212","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}
引用次数: 0
A comparative study of X-ray structural analysis, DFT computations, and Hirshfeld surface analysis for decahydroacridine-1,8-diones 十氢吖啶-1,8-二酮的 X 射线结构分析、DFT 计算和 Hirshfeld 表面分析比较研究
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-04 DOI: 10.1007/s13738-024-03045-3
Fatemeh S. Hosseininasab, Hamid R. Memarian, Hadi Amiri Rudbari, Olivier Blacque
{"title":"A comparative study of X-ray structural analysis, DFT computations, and Hirshfeld surface analysis for decahydroacridine-1,8-diones","authors":"Fatemeh S. Hosseininasab,&nbsp;Hamid R. Memarian,&nbsp;Hadi Amiri Rudbari,&nbsp;Olivier Blacque","doi":"10.1007/s13738-024-03045-3","DOIUrl":"10.1007/s13738-024-03045-3","url":null,"abstract":"<div><p>Crystal structure analysis and DFT computational calculation of two symmetrical and unsymmetrical decahydroacridine-1,8-diones (DHACs) were carried out to elucidate the effect of the aryl-substituted heterocyclic core in these compounds on the comparative bond lengths, bond, and dihedral angles. According to these findings, the central heterocyclic ring in these compounds is exhibited in the <i>pseudo-boat</i> conformation, in which the aryl substitution occupies the <i>pseudo-axial</i> position. Moreover, the fused outer rings were in the twisted half-chair conformation. The weak and strong inter- and intramolecular interactions between the suitable donor–acceptor positions (N‒H···O, C‒H···O, H‒N···H and C‒H···π of the C=C double bond) in symmetrical and enantiomeric pairs of unsymmetrical DHACs affect the orientation of the molecules in the crystal packing. The relative contributions of various intermolecular interactions in these compounds are evaluated using Hirshfeld surface analysis. The DFT calculations were performed to outline the optimized structure, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), natural bond orbital (NBO) and to elucidate the effect of the space orientation of the attached aryl ring toward the heterocyclic ring on the total energy content of DHAC <b>2</b>. Additionally, MEP analysis in DHAC <b>2</b> revealed that the negative electrostatic potential is more concentrated around the O<sub>1</sub>-atom of the C<sub>1</sub>=O<sub>1</sub> double bond than the O<sub>2</sub>-atom of the C<sub>13</sub>=O<sub>2</sub> double bond. The results of the NBO analysis demonstrated that in the crystal packing of compounds <b>1</b> and <b>2</b> the strongest intermolecular interaction occurs from the LP(2)O<sub>2</sub> to σ*(N<sub>1</sub>–H) and LP(1)O<sub>1</sub> to σ*(N<sub>1</sub>‒H), respectively.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 7","pages":"1997 - 2015"},"PeriodicalIF":2.2,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141254210","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}
引用次数: 0
Palladium mediated domino heck redox cyclization of aromatic homoallylic alcohols to methylindanones 钯介导的芳香族均烯丙基醇与甲基茚酮的多米诺环氧化还原反应
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-03 DOI: 10.1007/s13738-024-03053-3
Vivek K. Mishra, Martin E. Maier, Manish Tiwari
{"title":"Palladium mediated domino heck redox cyclization of aromatic homoallylic alcohols to methylindanones","authors":"Vivek K. Mishra,&nbsp;Martin E. Maier,&nbsp;Manish Tiwari","doi":"10.1007/s13738-024-03053-3","DOIUrl":"10.1007/s13738-024-03053-3","url":null,"abstract":"<div><p>3-Methyl indanones are key synthetic building blocks for a variety of natural and useful synthetic compounds. Their synthesis is exceedingly difficult. Herein, we described a palladium (II) mediated intramolecular one-pot redox-relay cyclization of aromatic homoallylic alcohols to cyclic keto compounds. This catalytic system enabled direct conversion of homoallylic alcohols to corresponding indanones (3-methyl-1-indanones). Homoallylic alcohols were synthesized by reacting allyl magnesium bromide with corresponding aromatic aldehydes. The optimized reaction yielded up to 88% 3-methylindanones. Our findings enabled us to device a plausible mechanism for this one pot reaction.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 8","pages":"2259 - 2266"},"PeriodicalIF":2.2,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141254558","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}
引用次数: 0
Study of photophysical properties in bronsted acids for nitrogen atoms with different hybrid (sp, sp2, sp3) orbitals 研究具有不同杂化(sp、sp2、sp3)轨道的氮原子在支链烷酸中的光物理特性
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-02 DOI: 10.1007/s13738-024-03048-0
Zhou Wang, Kaibo Hu, Chichong Lu, Guofan Jin
{"title":"Study of photophysical properties in bronsted acids for nitrogen atoms with different hybrid (sp, sp2, sp3) orbitals","authors":"Zhou Wang,&nbsp;Kaibo Hu,&nbsp;Chichong Lu,&nbsp;Guofan Jin","doi":"10.1007/s13738-024-03048-0","DOIUrl":"10.1007/s13738-024-03048-0","url":null,"abstract":"<div><p>Fluorescent tiny molecules that are resistant to acid have long been the center of interest. The nitrogen atoms on benzyl cyanide were <i>sp</i> hybridized, while the two nitrogen atoms at pyrimidine were <i>sp</i><sup>2</sup> hybridized in the primary structure that we constructed. With the addition of a protonic acid (H<sub>2</sub>SO<sub>4</sub>, CH<sub>3</sub>SO<sub>3</sub>H, and HF), the nitrogen atoms at acridine underwent <i>sp</i><sup>3</sup> hybridization, which caused the hydrogen protons to interact with the three types of nitrogen atoms to varying degrees. This distribution of the electron cloud density led to a decrease in fluorescence emission. Furthermore, Gaussian 09 software and DFT calculations were used to model its orbital conformation, which is the highest occupied molecular orbital—lowest unoccupied molecular orbital (HOMO–LUMO). Furthermore, its crystal structure was assigned to the orthorhombic system with stronger non-homogeneity (<i>a</i> = 8.9160 (4) Å, <i>b</i> = 44.289 (3) Å, <i>c</i> = 9.6131 (7) Å, <i>α</i> = 90°, <i>β</i> = 90°, <i>γ</i> = 90°, <i>V</i> = 3796.0 (4) Å<sup>3</sup>, z = 4, <i>Dc</i> = 1.244 g/cm<sup>3</sup>).</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 7","pages":"2039 - 2051"},"PeriodicalIF":2.2,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141254130","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}
引用次数: 0
Enhancing textile wastewater decolorization: harnessing the power of diverse oxidants in photo-oxidation process with response surface methodology 提高纺织废水的脱色能力:利用响应面方法在光氧化过程中使用多种氧化剂
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-02 DOI: 10.1007/s13738-024-03051-5
Shayan Nadafahadi, Hasti Hasheminejad
{"title":"Enhancing textile wastewater decolorization: harnessing the power of diverse oxidants in photo-oxidation process with response surface methodology","authors":"Shayan Nadafahadi,&nbsp;Hasti Hasheminejad","doi":"10.1007/s13738-024-03051-5","DOIUrl":"10.1007/s13738-024-03051-5","url":null,"abstract":"<div><p>In the photo-oxidation processes, the oxidants play a vital role in removing color. However, a comprehensive comparison of the three common oxidants’ performance for color removal from textile wastewater has not been conducted. Also, the effect of periodate in the presence of ferrous for color removal has not been investigated extensively. The object of this study was to evaluate and compare the effect of three common oxidants on the removal of color. Central composite design was employed to design the experiments and evaluate the interaction between parameters and their impact on color removal. The photo-oxidation processes were carried out under UV light irradiation (60 W) in the presence of ferrous (Fe<sup>2+</sup>) and three oxidants, namely hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>), sodium persulfate (SPS), and sodium periodate (SPI). The four main variables were the reaction time, the pH value, the concentration of oxidants, and the concentration of ferrous. Finally, the optimal values for all parameters were shown and these three processes were compared with each other. Although the UV/SPI/Fe<sup>2+</sup> process had the highest color removal (96%), by considering all parameters, the UV/SPS/Fe<sup>2+</sup> was a better choice because of its high efficiency, low reaction time, and low oxidant concentration. The results suggested that the photo-Fenton process could not be a good option among these processes, as it required the longest reaction time and highest oxidant concentration while achieving the lowest removal efficiency (82%). The results of this study can help with the decision-making process to select a better process for textile wastewater treatment.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 8","pages":"2077 - 2094"},"PeriodicalIF":2.2,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141254383","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}
引用次数: 0
Synthesis, crystal structure, thermal analysis, Hirshfeld surface analysis and density functional theory study of Ru3(CO)9(µ-Ph2AsCH2AsPh2)(AsPh3) Ru3(CO)9(µ-Ph2AsCH2AsPh2)(AsPh3) 的合成、晶体结构、热分析、Hirshfeld 表面分析和密度泛函理论研究
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-06-01 DOI: 10.1007/s13738-024-03047-1
Husna Izzati Muhammad Nor Azharan, Siti Syaida Sirat, Enis Nadia Md Yusof, Mohd Mustaqim Rosli, Suhana Arshad, Noor Hidayah Pungot
{"title":"Synthesis, crystal structure, thermal analysis, Hirshfeld surface analysis and density functional theory study of Ru3(CO)9(µ-Ph2AsCH2AsPh2)(AsPh3)","authors":"Husna Izzati Muhammad Nor Azharan,&nbsp;Siti Syaida Sirat,&nbsp;Enis Nadia Md Yusof,&nbsp;Mohd Mustaqim Rosli,&nbsp;Suhana Arshad,&nbsp;Noor Hidayah Pungot","doi":"10.1007/s13738-024-03047-1","DOIUrl":"10.1007/s13738-024-03047-1","url":null,"abstract":"<div><p>The reaction of Ru<sub>3</sub>(CO)<sub>10</sub>(µ-Ph<sub>2</sub>AsCH<sub>2</sub>AsPh<sub>2</sub>) and arsine ligand (AsPh<sub>3</sub>) afforded a new triruthenium cluster derivative, Ru<sub>3</sub>(CO)<sub>9</sub>(µ-Ph<sub>2</sub>AsCH<sub>2</sub>AsPh<sub>2</sub>)(AsPh<sub>3</sub>) (<b>1</b>).<b> 1</b> was synthesised and characterised by elemental analysis, Fourier transform infrared, <sup>1</sup>H nuclear magnetic resonance (NMR) and <sup>13</sup>C{<sup>1</sup>H} NMR spectroscopy. The molecular structure of <b>1</b> was confirmed by single crystal X-ray diffraction (SXRD) analysis. The compound features a bidentate ligand of Ph<sub>2</sub>AsCH<sub>2</sub>AsPh<sub>2</sub> and a monodentate ligand of AsPh<sub>3</sub> that occupy the equatorial positions at Ru atoms. The thermal decomposition of <b>1</b> investigated by the thermogravimetric-differential thermogravimetric (TG-DTG) technique involves three stages, with the final product being Ru atoms with a residual rate of 18.60% (calcd: 18.41%). Density functional theory (DFT) calculations were performed using the B3LYP hybrid exchange–correlation functional method, and the LanL2DZ pseudopotential on Ru with 6-31G basis was set for all other atoms. Assessment of bond lengths and angles between SXRD and DFT data demonstrated consistent values within expected ranges. Frontier molecular orbitals analysis and molecular electrostatic potential were also illustrated. The 2D fingerprint plot of Hirshfeld surface analysis reveals that H···H contact dominates the population with 38%. The interplay of intermolecular C–H···O hydrogen bond and C–H···<i>π</i> interactions were found to be effective in stabilizing the molecular structure.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 7","pages":"2027 - 2038"},"PeriodicalIF":2.2,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196783","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}
引用次数: 0
Insight into copper and iron ion sequestration from liquid-phase environment by microcrystalline cellulose biosorbent: experimental and modelling analyses 微晶纤维素生物吸附剂从液相环境中吸附铜离子和铁离子的洞察力:实验和模型分析
IF 2.2 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2024-05-31 DOI: 10.1007/s13738-024-03049-z
Mohammad Abdullah, Luqman Chuah Abdullah, Abel Adekanmi Adeyi, Siti Nurul Ain Md Jamil, Thomas Shean Yaw Choong, Rohah A. Majid
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