Structural Chemistry最新文献_第9页

Superconducting quantum crystallography 超导量子晶体学

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-11-13 DOI: 10.1007/s11224-025-02651-y

Lou Massa

引用次数: 0

Synthesis of complexes of Mn(II), Co(II) and Cu(II) derived from N-morpholine-N′-benzoylthiourea as antibacterial agents: Structural analysis, quantum chemical calculations and molecular modeling investigations n -morpholin - n ' -苯甲酰基硫脲抗菌配合物Mn（II）、Co（II）和Cu（II）的合成：结构分析、量子化学计算和分子模型研究

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-11-12 DOI: 10.1007/s11224-025-02648-7

Fatma Karipcin, Canan Avşar, Bülent Dede, Tareq Dbl, Bahar Tuba Findik

{"title":"Synthesis of complexes of Mn(II), Co(II) and Cu(II) derived from N-morpholine-N′-benzoylthiourea as antibacterial agents: Structural analysis, quantum chemical calculations and molecular modeling investigations","authors":"Fatma Karipcin, Canan Avşar, Bülent Dede, Tareq Dbl, Bahar Tuba Findik","doi":"10.1007/s11224-025-02648-7","DOIUrl":"10.1007/s11224-025-02648-7","url":null,"abstract":"<div><p>Three new metal(II) complexes with the formula of Na[ML<sub>2</sub>(N<sub>3</sub>)X] [(HL = N-morpholine-N'-benzoylthiourea), M = Mn(II), Co(II), Cu(II) and X = H<sub>2</sub>O (<b>1</b> and <b>2</b>), X = 0 (<b>3</b>)] have been synthesized. The molecular structures of the mixed ligand metal(II) complexes were successfully resolved using elemental analysis, FT-IR, thermogravimetric analysis, and measurements of molar conductivity and magnetic susceptibility. The findings indicated that the ligand acts as a monobasic bidentate, binding to metal(II) ions via thiocarbonyl sulfur and carbonyl oxygen atoms. The antibacterial evaluation was performed by determining the MIC value of the ligand and its metal(II) complexes against Gram-positive and Gram-negative bacteria. The complex 3 was found to be the most potent antibacterial agent against almost all strains and the best result was obtained against <i>L</i>. <i>monocytogenes</i> with a MIC value of 16 µg/mL. Quantum chemical calculations at the DFT/B3LYP level confirmed the molecular geometries of the metal(II) complexes and also revealed their HOMO/SOMO-LUMO energies and molecular electrostatic potential diagrams. Molecular docking simulations of Lipoteichoic acid synthase (PDB ID: 2W5T) and Beta-ketoacyl-acyl carrier protein synthase III (PDB ID: 1HNJ), key enzymes that play a central role in bacterial survival, were conducted to predict the binding efficiency of the synthesized molecules and the results revealed the interactions between the compounds and two selected enzymes. The complex 3 exhibited the highest binding affinity with 2W5T (-9.8 kcal/mol) and 1HNJ (-9.3 kcal/mol), outperforming the HL and its Mn(II) and Co(II) complexes. Molecular dynamics simulation of the 3-2W5T complex for 100 ns confirmed its structural stability under physiological conditions.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2405 - 2426"},"PeriodicalIF":2.3,"publicationDate":"2025-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950518","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

Orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum States 涉及共振量子态中振荡的相关电子对的超导中的轨道效应

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-11-11 DOI: 10.1007/s11224-025-02662-9

Raúl Riera Aroche, Esli Camila Sánchez Moreno, Yveth Marlene Ortiz García, Lizbeth Riera Leal, Andrea Carolina Machado Sulbarán, Annie Riera Leal

{"title":"Orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum States","authors":"Raúl Riera Aroche, Esli Camila Sánchez Moreno, Yveth Marlene Ortiz García, Lizbeth Riera Leal, Andrea Carolina Machado Sulbarán, Annie Riera Leal","doi":"10.1007/s11224-025-02662-9","DOIUrl":"10.1007/s11224-025-02662-9","url":null,"abstract":"<div><p>At the start of the twenty-first century, it was proven incorrect to assume that electron-phonon interaction is the only mechanism for superconductivity. At very low temperatures, where metals become superconductive, particle movements are mostly ‘frozen,’ except for their zero-point oscillations. Therefore, we should investigate the interaction of super-particles through the electromagnetic fields generated by these zero-point oscillations. The arrangement of zero-point oscillations occurs because paired electrons influence each other. During this interaction, their amplitudes, frequencies, and phases align and become synchronized. This work explores the orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum states. The formation of molecular structures in solids reflects their specific chemistry. We emphasize that this non-classical analysis could serve as a generalized or universal model of correlated pair formation and superconductivity.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1985 - 1994"},"PeriodicalIF":2.3,"publicationDate":"2025-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02662-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural engineering of fluorene-based fused-ring containing molecular acceptors for efficient organic photovoltaics 高效有机光伏用含分子受体的芴基融合环的结构工程

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-11-08 DOI: 10.1007/s11224-025-02654-9

Parsa Saeed, Zobia Irshad, Riaz Hussain, Rao Aqil Shehzad, Hany W. Darwish, Muhammad Adnan

引用次数: 0

Adsorption and sensing performances of the greenhouse gas molecules (HCOH, CO, H2S, CH4 and SO2) by the pristine and metal(M)-doped germanene (M = Rh, Cr and Mo) monolayers: A DFT investigation 原始和金属(M)掺杂锗烯（M = Rh， Cr和Mo）单层膜对温室气体分子（HCOH， CO, H2S， CH4和SO2）的吸附和传感性能：DFT研究

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-11-07 DOI: 10.1007/s11224-025-02612-5

Abdel-Ghani Boudjahem, Meryem Derdare, Nedjoua Cheghib

{"title":"Adsorption and sensing performances of the greenhouse gas molecules (HCOH, CO, H2S, CH4 and SO2) by the pristine and metal(M)-doped germanene (M = Rh, Cr and Mo) monolayers: A DFT investigation","authors":"Abdel-Ghani Boudjahem, Meryem Derdare, Nedjoua Cheghib","doi":"10.1007/s11224-025-02612-5","DOIUrl":"10.1007/s11224-025-02612-5","url":null,"abstract":"<div><p>The structural stability and electronic properties of pristine germanene (Ge55) and metal(M)-doped germanene nanosheets (M = Mo, Rh, and Cr) were systematically investigated using the PBE functional with Grimme’s dispersion correction. In addition, their gas sensing performances towards greenhouse gas molecules, including HCHO, CO, H<sub>2</sub>S, CH<sub>4</sub>, and SO<sub>2</sub>, were evaluated. The results demonstrate that metal doping significantly enhances the adsorption capability of germanene. The calculated adsorption energies range from – 0.671 eV to – 2.191 eV, confirming a chemisorption mechanism. Moreover, Mo- and Cr-doped Ge55 monolayers exhibit high sensitivities (88.7–802.1%) toward most target molecules, except for the relatively low response of CrGe55 to HCHO (33.6%). In contrast, Rh-doped Ge55 shows moderate sensitivities, with notable improvements for H<sub>2</sub>S and HCHO detection. The recovery times of adsorbed molecules on Mo/CrGe55 monolayers are extremely short (4.1 × 10<sup>–3</sup> – 3.3 × 10<sup>–9</sup> s), facilitating rapid regeneration of the adsorption sites, except in the case of CO adsorption on MoGe55, where a significantly longer recovery time (4.9 × 10<sup>5</sup> s) was observed. These findings highlight Mo- and Cr-doped germanene monolayers as promising candidates for high-performance and reusable nanosensors for toxic gas detection.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2361 - 2378"},"PeriodicalIF":2.3,"publicationDate":"2025-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02612-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and computational analysis of 1,3-dioxo-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinoline 5-oxide, a caspase-3 inhibitor caspase-3抑制剂1,3-二氧基-2-苯基-2,3-二氢- 1h -吡咯啉[3,4-c] 5-氧化物喹啉的晶体结构及计算分析

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-11-07 DOI: 10.1007/s11224-025-02658-5

Subbiah Thamotharan, Subramaniyan Prasanna Kumari, Subramaniapillai Selva Ganesan, Olivier Blacque, Perumal Venkatesan, M. Judith Percino

{"title":"Crystal structure and computational analysis of 1,3-dioxo-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinoline 5-oxide, a caspase-3 inhibitor","authors":"Subbiah Thamotharan, Subramaniyan Prasanna Kumari, Subramaniapillai Selva Ganesan, Olivier Blacque, Perumal Venkatesan, M. Judith Percino","doi":"10.1007/s11224-025-02658-5","DOIUrl":"10.1007/s11224-025-02658-5","url":null,"abstract":"<div><p>The crystal structure and noncovalent interaction profile of 1,3-dioxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]quinoline 5-oxide were investigated by single-crystal X-ray diffraction and computational methods. The compound crystallizes in the triclinic space group <i>P</i>-1 with two independent molecules in the asymmetric unit. Hirshfeld surface analysis and 2D fingerprint plots highlight the dominance of C–H···O, π–π stacking, and charge-assisted C–H···O⁻ interactions in the supramolecular assembly. CLP-PIXEL and generalized Kohn–Sham energy decomposition analysis (GKS-EDA) show that dispersion and electrostatic are the primary stabilizing forces, with excellent correlation (<i>R</i>²=0.986) between both methods. Topological analysis (QTAIM) confirms the closed-shell nature of the dominant contacts, including short H···H, C–H···O = C, and C = O···π interactions. The supramolecular organization is further characterized by columnar arrangements sustained through alternating dimeric motifs. Molecular docking indicates favourable binding of the title compound within the caspase-3 active site, mediated by hydrogen bonds, hydrophobic interactions, and π- π stacking with critical residues. Quantum chemical descriptors were computed and correlated with the predicted caspase-3 inhibition potential.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1249 - 1264"},"PeriodicalIF":2.2,"publicationDate":"2025-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938194","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

Great chemistry – reflections on the 2025 Nobel Prize 伟大的化学——对2025年诺贝尔奖的反思

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-11-06 DOI: 10.1007/s11224-025-02659-4

Istvan Hargittai, Balazs Hargittai

引用次数: 0

De tessere quinquangula: five hundred years of pentagonal tilings from Dürer to Mackay via Kepler, Escher, and Penrose De tessere quinquangula：通过开普勒、埃舍尔和彭罗斯，从达累斯亚贝巴到麦凯的五百年五角形瓷砖

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-11-04 DOI: 10.1007/s11224-025-02652-x

Julyan H. E. Cartwright, Diego L. González

引用次数: 0

Designing low gas-phase enthalpy of formation based energetic molecules in python for high energy density materials chemical space 高能量密度材料化学空间中基于地层的含能分子的低气相焓设计

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-10-31 DOI: 10.1007/s11224-025-02657-6

Shaimaa H. Mallah, Azal S. Waheeb, Afaf M. Kadhum, Hussein A.K. Kyhoiesh, Hassan E. Abd Elsalam, Islam H. El Azab

{"title":"Designing low gas-phase enthalpy of formation based energetic molecules in python for high energy density materials chemical space","authors":"Shaimaa H. Mallah, Azal S. Waheeb, Afaf M. Kadhum, Hussein A.K. Kyhoiesh, Hassan E. Abd Elsalam, Islam H. El Azab","doi":"10.1007/s11224-025-02657-6","DOIUrl":"10.1007/s11224-025-02657-6","url":null,"abstract":"<div><p>The development of high energy density materials relies on the discovery of molecules with low gas-phase enthalpy of formation (<i>ΔH</i><sub><i>f</i></sub><i>°</i>). In this study, a machine learning (<i>ML</i>) approach using Python has been applied to predict the <i>ΔH</i><sub><i>f</i></sub><i>°</i> of energetic molecules. Various models, including Ridge, Elastic, Lasso, and Historical Gradient Boosting regressors, accurately predicted the enthalpy of formation for 300 energetic molecules, achieving a coefficient of determination (R<sup>2</sup>) of 0.68. SHapley impact analysis reveals that AATSC0pe and AMID_O features exhibit the highest correlations with the predicted enthalpy of formation. The results are further validated by using five fingerprint methods, including Morgan Fingerprints, and demonstrated an increase in model performance with training size. Using the Breaking Retro Synthetically Interesting Chemical Species (<i>BRICS</i>) approach, 1561 new energetic compounds with <i>ΔH</i><sub><i>f</i></sub><i>°</i> as low as -1542 <i>kJ/mol</i> has been designed. Notably, the results show that molecules with a <i>SMILES</i> length of less than 1000 can exhibit low <i>ΔH</i><sub><i>f</i></sub><i>°</i>, expanding the chemical space for high energy density materials design. This work demonstrates the potential of <i>ML</i> and computational chemistry for the rapid discovery of novel energetic molecules with tailored properties.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2343 - 2359"},"PeriodicalIF":2.3,"publicationDate":"2025-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950514","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

Design of pyrrole core dopant‑free hole transporting materials for high efficiency perovskite solar cells 高效钙钛矿太阳能电池无掺杂吡咯芯空穴传输材料的设计

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-30 DOI: 10.1007/s11224-025-02641-0

Samira Motehaver, Shahram Moradi Dehaghi, Saeed Taghvaei Ganjali

{"title":"Design of pyrrole core dopant‑free hole transporting materials for high efficiency perovskite solar cells","authors":"Samira Motehaver, Shahram Moradi Dehaghi, Saeed Taghvaei Ganjali","doi":"10.1007/s11224-025-02641-0","DOIUrl":"10.1007/s11224-025-02641-0","url":null,"abstract":"<div><p>This paper explores the development of dopant-free small-molecule hole-transporting materials (HTMs) aimed at improving the efficiency of perovskite solar cells (PSCs). We introduce a design strategy based on a pyrrole-centered donor–acceptor–donor architecture with triphenylamine as the electron-donating unit. Using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, the proposed HTMs were geometry-optimized and evaluated for their electronic structure. Among the designed molecules, the NO<sub>2</sub> and CN substituted derivatives have the lowest band gaps, favorable energy-level alignment and low hole reorganization energies, making them the most promising candidates in the series. The results indicate that these molecules have strong absorption in the visible spectrum, suggesting they could complement the perovskite layer’s light harvesting. Overall, HTM-NO₂ (and HTM-CN) emerge as particularly promising candidates for further study, and these computational results provide guidance for future synthesis and device testing of pyrrole-based dopant-free HTMs.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1599 - 1608"},"PeriodicalIF":2.2,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938910","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