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Optimization of time temperature profiles for thermoluminescence glow curve analysis of MgSO4:Dy2O3 powder in TLD applications TLD中MgSO4:Dy2O3粉末热释光曲线分析的时间-温度曲线优化
IF 2.8 4区 材料科学
Applied Physics A Pub Date : 2025-10-20 DOI: 10.1007/s00339-025-08994-x
Hayder Salah Naeem, Iskandar Shahrim Mustafa, N. N. Yusof, M. I. Sayyed, Ammar Nadal Shareef, Alghareeb Abbas Abdulhussein Mohammed, Ali Q. Tuama, Thair Hussein Khazaalah, Nabasu Seth Ezra, Oke Aduragbemi Olaoluwa, Munirah Jamil, G. I. Efenji, Muhammad Fadhirul Izwan bin Abdul Malik
{"title":"Optimization of time temperature profiles for thermoluminescence glow curve analysis of MgSO4:Dy2O3 powder in TLD applications","authors":"Hayder Salah Naeem,&nbsp;Iskandar Shahrim Mustafa,&nbsp;N. N. Yusof,&nbsp;M. I. Sayyed,&nbsp;Ammar Nadal Shareef,&nbsp;Alghareeb Abbas Abdulhussein Mohammed,&nbsp;Ali Q. Tuama,&nbsp;Thair Hussein Khazaalah,&nbsp;Nabasu Seth Ezra,&nbsp;Oke Aduragbemi Olaoluwa,&nbsp;Munirah Jamil,&nbsp;G. I. Efenji,&nbsp;Muhammad Fadhirul Izwan bin Abdul Malik","doi":"10.1007/s00339-025-08994-x","DOIUrl":"10.1007/s00339-025-08994-x","url":null,"abstract":"<div><p>In the current study, the demand for highly sensitive radiation dosimeters is increasing, prompting the exploration of novel materials for thermoluminescence dosimetry (TLD). This research investigates the potential of MgSO<sub>4</sub>:Dy<sub>2</sub>O<sub>3</sub> powders as new TLDs, comparing their performance against the commercial dosimeter TLD-100. The samples were prepared: (MgSO<sub>4</sub>)<sub>1-x</sub>(Dy<sub>2</sub>O<sub>3</sub>)<sub>x</sub> with x = 0.01, 0.05, 0.1, 0.5. These samples were synthesized using thermal treatment at temperatures of 600–1000 °C for 6, 8 h. The samples were characterized to assess crystallization using X-ray diffraction (XRD), field emission scanning electron microscope (FE-SEM), and energy dispersive X-ray (EDX) spectroscopy and mapping. Fourier transform infrared (FTIR) and raman spectroscopy were employed to verify the physicochemical composition and vibrational characteristics of the thermoluminescent (TL) materials. Optimization and dosimetric evaluations were conducted using X-ray irradiation at low doses, followed by readout with a Harshaw TLD-3500 reader. The XRD patterns confirmed the crystalline nature of the powders. Dosimetric capabilities were assessed by exposing the prepared samples to 2.97 mGy of X-ray radiation for ten cycles. The samples MSD0.5, optimized at 900 °C for 6 h in powder form, exhibited the highest sensitivity and dose response, with TLD readings of 458.95 nC, compared with 213.45 nC for TLD-100. The significant increase in sensitivity, along with stable time temperature profile (TTP) settings, suggests improved accuracy, positioning these materials as promising candidates for high performance radiation dosimetry in both environmental monitoring and medical applications.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 11","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145316371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Establishment and validation of an alternative automated synthesis of [68Ga]Ga-DOTA-Siglec-9 in an independent laboratory for clinical use [68Ga] ga - dota - siglece -9在独立实验室中用于临床的替代自动合成方法的建立和验证
IF 4.4
EJNMMI Radiopharmacy and Chemistry Pub Date : 2025-10-20 DOI: 10.1186/s41181-025-00396-x
Silvia Migliari, Alessandra Guercio, Anna Gagliardi, Roberta Giaccari, Stefano Bruno, Anne Roivainen, Sarita Forsback, Giorgio Baldari, Maura Scarlattei, Livia Ruffini
{"title":"Establishment and validation of an alternative automated synthesis of [68Ga]Ga-DOTA-Siglec-9 in an independent laboratory for clinical use","authors":"Silvia Migliari,&nbsp;Alessandra Guercio,&nbsp;Anna Gagliardi,&nbsp;Roberta Giaccari,&nbsp;Stefano Bruno,&nbsp;Anne Roivainen,&nbsp;Sarita Forsback,&nbsp;Giorgio Baldari,&nbsp;Maura Scarlattei,&nbsp;Livia Ruffini","doi":"10.1186/s41181-025-00396-x","DOIUrl":"10.1186/s41181-025-00396-x","url":null,"abstract":"<div><h3>Background</h3><p>Siglec-9, a member of the Siglec family of receptors, plays a crucial role in modulating immune cell trafficking and inflammation, with significant clinical implications. It is predominantly expressed on immune cells such as neutrophils, monocytes, and dendritic cells –key components of both innate and adaptive immunity. Siglec-9 binds to sialic acid residues on glycoproteins, commonly found on endothelial cells, a mechanism central to immune regulation during inflammation and tissue injury. Notably, its interaction with vascular adhesion protein 1 (VAP-1), an endothelial adhesion molecule, is of particular interest for therapeutic development in chronic inflammatory diseases, autoimmune disorders, and cancer. Recent studies have demonstrated that a Siglec-9 motif-containing peptide conjugated with 1,4,7,10-tetraazacyclododecane-N, N′,N′′,N′′′-tetraacetic acid (DOTA) and radiolabelled with gallium-68 ([⁶⁸Ga]Ga-DOTA-Siglec-9) enables effective positron emission tomography (PET) imaging of these pathological conditions. This study aimed to develop a new automated radiolabelling protocol for the preparation of [⁶⁸Ga]Ga-DOTA-Siglec-9 for clinical use. The synthesis was carried out using a fully automated module with real-time monitoring of key parameters including time, temperature, and radioactivity.</p><h3>Results</h3><p>Following optimization of labelling conditions and assessment of peptide stability, [⁶⁸Ga]Ga-DOTA-Siglec-9 was successfully synthesized with a radiochemical yield (RY) of 55.04%, radiochemical purity (RCP) of 99.48%, and molar activity (Am) of 23.15 GBq/µmol at 65 °C in 6 min. Process validation yielded consistent mean values of RY (56.16%), RCP (99.40%). and Am (20.26 GBq/µmol). Stability testing at room temperature over 3 h demonstrated that [⁶⁸Ga]Ga-DOTA-Siglec-9 maintained acceptable RCP (mean99.29%), pH, appearance, and sterility.</p><h3>Conclusion</h3><p>The final product meets <i>Ph. Eur.</i> quality requirements and is suitable for clinical application.</p></div>","PeriodicalId":534,"journal":{"name":"EJNMMI Radiopharmacy and Chemistry","volume":"10 1","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://ejnmmipharmchem.springeropen.com/counter/pdf/10.1186/s41181-025-00396-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145316418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Salinity dynamics in the Sundarbans of Bangladesh: influence of climate, freshwater inflow, and sea level changes 孟加拉国孙德尔本斯的盐度动态:气候、淡水流入和海平面变化的影响
IF 3 4区 环境科学与生态学
Environmental Monitoring and Assessment Pub Date : 2025-10-20 DOI: 10.1007/s10661-025-14667-2
Shahriar Wahid, Mohammed Mainuddin, Francis Chiew, Fazlul Karim, Shaikh Nahiduzzaman, Rubayat Alam, Md. Raqubul Hasib
{"title":"Salinity dynamics in the Sundarbans of Bangladesh: influence of climate, freshwater inflow, and sea level changes","authors":"Shahriar Wahid,&nbsp;Mohammed Mainuddin,&nbsp;Francis Chiew,&nbsp;Fazlul Karim,&nbsp;Shaikh Nahiduzzaman,&nbsp;Rubayat Alam,&nbsp;Md. Raqubul Hasib","doi":"10.1007/s10661-025-14667-2","DOIUrl":"10.1007/s10661-025-14667-2","url":null,"abstract":"<div><p>The Sundarbans mangrove ecosystem, the world’s largest contiguous mangrove forest, is under pressure from changing salinity due to climate change, reduced freshwater input from upstream rivers, and tidal dynamics in the Bay of Bengal. Despite its ecological and socio-economic significance, previous studies have not provided a comprehensive, location-specific assessment of salinity that explicitly links spatial heterogeneity with hydroclimatic drivers. This study synthesised and analysed the best available data in the Bangladesh Sundarbans over the 26 years to quantify the characteristics, trends, and interrelationships of these variables spatially and temporally. The results reveal that salinity has been consistently higher in the western part of the Sundarbans, and extreme salinity levels have increased since 2010. There has been a statistically significant decrease in the freshwater inflow from the Ganges through the Gorai River (at the Gorai railway bridge location) since the early 1980s, which has led to increased downstream salinity. Strong statistical correlations enabled robust predictions of salinity as a function of rainfall and temperature. A rising water level trend at Hiron Point is attributed to the rise in sea levels. The absence of long-term measurement data prevents the exploration of salinity dynamics in the numerous creeks that crisscross the mangrove ecosystem. It is crucial to establish continuous monitoring and assessment to better understand and manage the impacts of climate change and development on the Bangladesh Sundarbans and similar coastal ecosystems worldwide.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":544,"journal":{"name":"Environmental Monitoring and Assessment","volume":"197 11","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10661-025-14667-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145316432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Aminopurines: synthesis, modifications, and applications
IF 1.7 4区 化学
Russian Chemical Bulletin Pub Date : 2025-10-20 DOI: 10.1007/s11172-025-4746-8
E. N. Ulomsky, S. V. Aminov, A. O. Neymash, D. N. Lyapustin, V. V. Fedotov, V. A. Ishimnikov, V. L. Rusinov
{"title":"Aminopurines: synthesis, modifications, and applications","authors":"E. N. Ulomsky,&nbsp;S. V. Aminov,&nbsp;A. O. Neymash,&nbsp;D. N. Lyapustin,&nbsp;V. V. Fedotov,&nbsp;V. A. Ishimnikov,&nbsp;V. L. Rusinov","doi":"10.1007/s11172-025-4746-8","DOIUrl":"10.1007/s11172-025-4746-8","url":null,"abstract":"<div><p>The review is devoted to chemical modifications and properties of aminopurines, particularly 2(6)-mono- and 2,6-diaminopurines, the introduction of a glycoside moiety into the aminopurine system, and applications of aminopurines.</p></div>","PeriodicalId":756,"journal":{"name":"Russian Chemical Bulletin","volume":"74 9","pages":"2629 - 2667"},"PeriodicalIF":1.7,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327533","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
Structure and Properties of Magnesium Complexes with Bulky β-Diketones: 2,2,6,6-Tetramethylheptane-3,5-dione and Its Methoxy-Substituted Derivative
IF 1.1 3区 化学
Russian Journal of Coordination Chemistry Pub Date : 2025-10-20 DOI: 10.1134/S1070328425600408
E. A. Rikhter, E. S. Vikulova, T. S. Sukhikh, A. V. Strigunovskaya, N. B. Morozova
{"title":"Structure and Properties of Magnesium Complexes with Bulky β-Diketones: 2,2,6,6-Tetramethylheptane-3,5-dione and Its Methoxy-Substituted Derivative","authors":"E. A. Rikhter,&nbsp;E. S. Vikulova,&nbsp;T. S. Sukhikh,&nbsp;A. V. Strigunovskaya,&nbsp;N. B. Morozova","doi":"10.1134/S1070328425600408","DOIUrl":"10.1134/S1070328425600408","url":null,"abstract":"<p>In order to study the effect of bulky terminal substituents in the β-diketonate ligand on the structure and properties of volatile magnesium compounds, complexes with 2,2,6,6-tetramethylheptane-3,5-dione (HThd) and, for the first time, with 2-methoxy-2,6,6-trimethylheptane-3,5-dione (HZis) were obtained. The complexes [Mg<sub>2</sub>(L)<sub>4</sub>] (L = Thd (<b>I</b>), Zis (<b>II</b>)), the synthesis intermediates [Mg(H<sub>2</sub>O)<sub>2</sub>(L)<sub>2</sub>] (L = Thd (<b>III</b>), Zis (<b>IV</b>)), and aqua derivative [Mg<sub>2</sub>(H<sub>2</sub>O)(Zis)<sub>4</sub>] (<b>V</b>) were characterized by elemental analysis and IR spectroscopy. The structures of binuclear complexes and the synthesis by-product [Mg<sub>7</sub>(Zis)<sub>6</sub>(μ-OH)<sub>6</sub>]Cl<sub>2</sub>·5CHCl<sub>3</sub> (<b>VI</b>) were established by X-ray diffraction (CCDC nos. 2424128 (<b>Ia</b>, a new polymorph), 2424130 (<b>II</b>), 2424129 (<b>V</b>), 2424126 (<b>V</b>·1/2CHCl<sub>3</sub>), 2424127 (<b>VI)</b> ). Both [Mg<sub>2</sub>(L)<sub>4</sub>] molecules are characterized by asymmetric environment of metal centers (the Mg coordination number (C.N.) is 5, 6), but in <b>I</b>, three μ,κ<sup>2</sup>:<sup>1</sup>-ligands occupy bridging positions, while in <b>II</b>, two ligands have different coordinations (μ,κ<sup>2</sup>:κ<sup>1</sup> and μ,κ<sup>2</sup>(O,O'):κ<sup>2</sup>(O',O<sub>OMe</sub>)). The inclusion of water in <b>II</b> to give <b>V</b> is not associated with any significant structural rearrangement, but C.N. of the unsaturated metal center changes from 5 to 6. Thermogravimetric analysis showed that complex <b>I</b> is more volatile and low-melting than <b>II</b>.</p>","PeriodicalId":759,"journal":{"name":"Russian Journal of Coordination Chemistry","volume":"51 7","pages":"615 - 627"},"PeriodicalIF":1.1,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327535","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}
引用次数: 0
Quenching of the Spheroiden Triplet State with Oxygen in the Reaction Centers of C. sphaeroides in the Temperature Range 0–45°C
IF 4.033
Biophysics Pub Date : 2025-10-20 DOI: 10.1134/S0006350925700496
P. P. Knox, I. A. Yaroshevich, E. P. Lukashev
{"title":"Quenching of the Spheroiden Triplet State with Oxygen in the Reaction Centers of C. sphaeroides in the Temperature Range 0–45°C","authors":"P. P. Knox,&nbsp;I. A. Yaroshevich,&nbsp;E. P. Lukashev","doi":"10.1134/S0006350925700496","DOIUrl":"10.1134/S0006350925700496","url":null,"abstract":"<div><p>The lifetime of the triplet state of the carotenoid, spheroiden (<sup>T</sup>Car) in the photosynthetic reaction center of the purple bacteria <i>Cereibacter</i> (<i>Rhodobacter</i>) <i>sphaeroides</i> in the temperature range from 0 to 45°C and the effect of the concentration of molecular oxygen in the medium on this time was studied. <i>O</i>-phenanthroline (10<sup>–2</sup> M), which partially displaces the primary quinone acceptor from the structure of the reaction center, was added to the preparations to form <sup>T</sup>Car upon light excitation of the reaction center. The activation energies of the <sup>T</sup>Car quenching process were determined under normal aerobic conditions and during partial degassing of the studied preparations.</p></div>","PeriodicalId":493,"journal":{"name":"Biophysics","volume":"70 3","pages":"434 - 441"},"PeriodicalIF":4.033,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Substituted N-phenoxyacetyltaurates: synthesis, structural features, and biological activity
IF 1.7 4区 化学
Russian Chemical Bulletin Pub Date : 2025-10-20 DOI: 10.1007/s11172-025-4770-8
D. I. Gonchar, E. P. Kramarova, T. A. Shmigol, D. V. Tarasenko, A. A. Korlykov, A. A. Lagunin, N. Yu. Karpechenko, N. M. Kiseleva, Yu. I. Baukov, Vad. V. Negrebetsky
{"title":"Substituted N-phenoxyacetyltaurates: synthesis, structural features, and biological activity","authors":"D. I. Gonchar,&nbsp;E. P. Kramarova,&nbsp;T. A. Shmigol,&nbsp;D. V. Tarasenko,&nbsp;A. A. Korlykov,&nbsp;A. A. Lagunin,&nbsp;N. Yu. Karpechenko,&nbsp;N. M. Kiseleva,&nbsp;Yu. I. Baukov,&nbsp;Vad. V. Negrebetsky","doi":"10.1007/s11172-025-4770-8","DOIUrl":"10.1007/s11172-025-4770-8","url":null,"abstract":"<div><p>A series of substituted <i>N</i>-phenoxyacetyltaurates was synthesized from the corresponding phenoxyacetates by the reaction with potassium taurate. The unusual solid-state structure was established for potassium salt of <i>N</i>-(4-chlorophenoxyacetyl)taurine. According to the X-ray diffraction data, it consists of three symmetry-independent layers. Apart from ionic interactions and hydrogen bonds, the layers are stabilized by weak C—H⋯Cl van der Waals interactions. <i>N</i>-Substituted potassium taurates effectively reduced the level of lipopolysaccharide-induced proinflammatory cytokines in Raw264,7 cells. <i>N</i>-(3-Methoxyphenoxyacetyl)taurine inhibited a broad spectrum of key inflammatory mediators. The evaluation of biosafety demonstrated the absence of cytotoxicity of the compounds under study.</p></div>","PeriodicalId":756,"journal":{"name":"Russian Chemical Bulletin","volume":"74 9","pages":"2907 - 2919"},"PeriodicalIF":1.7,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327585","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
Two mechanisms of migration of benzhydryl and benzyl groups in the pentamethoxycarbonylcyclopentadiene ring
IF 1.7 4区 化学
Russian Chemical Bulletin Pub Date : 2025-10-20 DOI: 10.1007/s11172-025-4750-z
G. A. Dushenko, O. I. Mikhailova, I. E. Mikhailov
{"title":"Two mechanisms of migration of benzhydryl and benzyl groups in the pentamethoxycarbonylcyclopentadiene ring","authors":"G. A. Dushenko,&nbsp;O. I. Mikhailova,&nbsp;I. E. Mikhailov","doi":"10.1007/s11172-025-4750-z","DOIUrl":"10.1007/s11172-025-4750-z","url":null,"abstract":"<div><p>The DFT CAM-B3LYP/6-311++G(d,p) method showed that two migration mechanisms are possible for the 4-methoxybenzyl group in the pentamethoxycarbonylcyclopentadiene ring, namely, 1,5-sigmatropic shifts with an energy barrier Δ<i>E</i><sup>≠</sup><sub>ZPE</sub> = 32.5 kcal mol<sup>−1</sup> in the gas phase and a dissociative pathway through the formation of a tight ion pair with a lower activation barrier Δ<i>E</i><sup>≠</sup><sub>ZPE</sub> = 24.2 kcal mol<sup>−1</sup> in methanol (PCM). In contrast, the 4-nitrobenzyl group migrates in this system only <i>via</i> 1,5-sigmatropic shifts both in the gas phase and in methanol with higher activation barriers Δ<i>E</i><sup>≠</sup><sub>ZPE</sub> = 33.6 and 33.3 kcal mol<sup>−1</sup>, respectively, whereas migrations of the benzhydryl group in the pentamethoxycarbonylcyclopentadiene ring occur <i>via</i> the dissociation—recombination mechanism both in the gas phase and in methanol with fairly low activation barriers Δ<i>E</i><sup>≠</sup><sub>ZPE</sub> = 24.0 and 21.5 kcal mol<sup>−1</sup>, respectively.</p></div>","PeriodicalId":756,"journal":{"name":"Russian Chemical Bulletin","volume":"74 9","pages":"2690 - 2701"},"PeriodicalIF":1.7,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327605","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 carboxylate complexes with planar rectangular metal core: synthesis, structure, and results of quantum chemical calculations
IF 1.7 4区 化学
Russian Chemical Bulletin Pub Date : 2025-10-20 DOI: 10.1007/s11172-025-4745-9
O. N. Shishilov, R. S. Shamsiev, N. S. Akhmadullina, E. S. Kon’kova, V. A. Polyakova, V. R. Flid
{"title":"Palladium carboxylate complexes with planar rectangular metal core: synthesis, structure, and results of quantum chemical calculations","authors":"O. N. Shishilov,&nbsp;R. S. Shamsiev,&nbsp;N. S. Akhmadullina,&nbsp;E. S. Kon’kova,&nbsp;V. A. Polyakova,&nbsp;V. R. Flid","doi":"10.1007/s11172-025-4745-9","DOIUrl":"10.1007/s11172-025-4745-9","url":null,"abstract":"<div><p>The review is concerned with specific features of the molecular and electronic structure as well as spectral characteristics of palladium carboxylate complexes Pd<sub>4</sub>(μ-L)<sub>4</sub>(μ-RCO<sub>2</sub>)<sub>4</sub> (R is an organic or organoelement substituent; L = CO, SR′, OOR′, CNR′, NO) having a planar rectangular metal core. The results of density functional quantum chemical calculations (including energy and vibrational frequency calculations) are analyzed. It was demonstrated that the most favorable arrangement of ligands around the metal core depends primarily on the nature of the ligand L, whereas the properties of the substituents R and R′ have little effect. The results of theoretical studies are consistent with experimental data.</p></div>","PeriodicalId":756,"journal":{"name":"Russian Chemical Bulletin","volume":"74 9","pages":"2615 - 2628"},"PeriodicalIF":1.7,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327622","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
Quantum chemical calculations of single-molecule magnets based on mononuclear complexes of lanthanides with pyrazine-2-carboxylate and acetylacetonate
IF 1.7 4区 化学
Russian Chemical Bulletin Pub Date : 2025-10-20 DOI: 10.1007/s11172-025-4748-6
N. N. Breslavskaya, E. N. Timokhina, T. Yu. Astakhova, P. N. Vasilyev, A. B. Ilyukhin, A. V. Gavrikov, N. N. Efimov
{"title":"Quantum chemical calculations of single-molecule magnets based on mononuclear complexes of lanthanides with pyrazine-2-carboxylate and acetylacetonate","authors":"N. N. Breslavskaya,&nbsp;E. N. Timokhina,&nbsp;T. Yu. Astakhova,&nbsp;P. N. Vasilyev,&nbsp;A. B. Ilyukhin,&nbsp;A. V. Gavrikov,&nbsp;N. N. Efimov","doi":"10.1007/s11172-025-4748-6","DOIUrl":"10.1007/s11172-025-4748-6","url":null,"abstract":"<div><p>Quantum chemical calculations performed reproduce well the experimental data on the temperature dependence of the magnetic susceptibility of mononuclear complexes [Ln(PyrCOO)(acac)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (Ln = Dy, Er, Yb, Eu, Gd, Tb, Ho, Tm; PyrCOOH is pyrazine-2-carboxylic acid) in a DC magnetic field. The calculated signs of zero-field splitting energy, which are negative for all the complexes studied, make it possible to consider the complexes as single-molecule magnets.</p></div>","PeriodicalId":756,"journal":{"name":"Russian Chemical Bulletin","volume":"74 9","pages":"2679 - 2684"},"PeriodicalIF":1.7,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327623","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
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