Structural Chemistry最新文献_第10页

First-principles study of the conversion of N2 to NH3 bygraphene-supported transition metal catalyst 石墨烯负载的过渡金属催化剂催化N2转化为NH3的第一性原理研究

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-29 DOI: 10.1007/s11224-025-02655-8

Jiale Liu, Jinqiang Li, Xiao Liu, Wei Song

{"title":"First-principles study of the conversion of N2 to NH3 bygraphene-supported transition metal catalyst","authors":"Jiale Liu, Jinqiang Li, Xiao Liu, Wei Song","doi":"10.1007/s11224-025-02655-8","DOIUrl":"10.1007/s11224-025-02655-8","url":null,"abstract":"<div>NH3 is the most basic raw material in industrial and agricultural production, and it is also an excellent hydrogen carrier, which plays a vital role in the global economy. NH3 synthesis usually adopts the traditional Haber-Bosch method, which not only consumes a lot of energy but also causes damage to the ecological environment. Electrocatalytic nitrogen reduction reaction (NRR) can produce NH3 at normal temperature and pressure, so it has attracted a lot of attention. In this study, density functional theory was used to calculate the NRR catalytic mechanism and electrocatalytic performance of graphene-supported triatomic metal clusters. The results showed that VMn2@Gra has potential as an NRR catalyst, and the lowest energy barrier simulated was 0.54 eV. Through the analysis of electronic properties, it was found that there was charge transfer between metal and N atom, which further promoted the catalytic process. This study promotes the application of triatomic cluster catalysts in the field of NRR, and these findings provide a new understanding of the theory and experiment of new cluster catalytic systems.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1589 - 1598"},"PeriodicalIF":2.2,"publicationDate":"2025-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938392","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}

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IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-27

引用次数: 0

Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis 金刚烷链1,2,4-三唑：晶体结构、体外抗菌和抗增殖活性及分子对接分析

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-27 DOI: 10.1007/s11224-025-02621-4

Alaa S. Abdelrazeq, Hazem A. Ghabbour, Olivier Blacque, Mohammed A. Elmorsy, Subbiah Thamotharan, Ali A. El-Emam

{"title":"Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis","authors":"Alaa S. Abdelrazeq, Hazem A. Ghabbour, Olivier Blacque, Mohammed A. Elmorsy, Subbiah Thamotharan, Ali A. El-Emam","doi":"10.1007/s11224-025-02621-4","DOIUrl":"10.1007/s11224-025-02621-4","url":null,"abstract":"<div>The reaction of 5-(adamantan-1-yl)-4-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 5 with 1-substituted piperazines, N-methylaniline or N-benzylaniline, and formaldehyde solution in ethanol at room temperature yielded the corresponding 2-aminomethyl derivatives 6a-c, 7a and 7b in good yields. 3-(Adamantan-1-yl)-5-(arylmethylthio)-4H-1,2,4-triazol-4-amines 10a-f were prepared via reaction of 5-(adamantan-1-yl)-4-amino-4H-1,2,4-triazole-3-thiol 9 with various benzyl or substituted benzyl halides in DMF, in the presence of anhydrous potassium carbonate. The structures of the synthesized compounds were characterized by elemental analysis, 1H NMR, 13C NMR and by X-ray crystallography. The in vitro antimicrobial activity of compounds 6a-c, 7a, 7b and 10a-f was assessed against a panel of standard pathogenic bacterial and fungal strains. The synthesized compounds were also evaluated for in vitro anti-proliferative activity against five human tumor cell lines. Molecular docking analysis of the most active compounds with SphK1 kinase revealed that extensive hydrophobic interactions between the ligands and active site residues may be responsible for the observed activity. Both the adamantane cage and the butyl moiety were involved in these hydrophobic interactions with the active site residues.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1541 - 1556"},"PeriodicalIF":2.2,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938444","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}

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Understanding the effects of electric fields on molecules through gradient path curvature 通过梯度路径曲率理解电场对分子的影响

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-10-27 DOI: 10.1007/s11224-025-02656-7

Nikodemos Hughes, Charles Morgenstern, Amanda Morgenstern

{"title":"Understanding the effects of electric fields on molecules through gradient path curvature","authors":"Nikodemos Hughes, Charles Morgenstern, Amanda Morgenstern","doi":"10.1007/s11224-025-02656-7","DOIUrl":"10.1007/s11224-025-02656-7","url":null,"abstract":"<div>External electric fields (EFs) have recently been shown to be capable of catalyzing reactions. However, the exact effect of EFs on the electron charge density, (rho (varvec{r})), is not always intuitive and requires further investigation in order to design efficient EF catalysts. While previous work has used gradient bundle integration to quantify subtle changes to (rho (varvec{r})) from external EFs, this method is numerically expensive. A less expensive method for quantifying the rearrangement of (rho (varvec{r})) from external EFs is needed to build useful predictive models. We propose studying the curvature of gradient paths that bound gradient bundles. We found that the average curvature of individual gradient paths does not usually correlate with electron counts in specific gradient bundles. However, the average curvatures of gradient paths in atomic basins were found to primarily be determined by the electronegativity of bonded atoms, similar to previous studies on total curvatures of interatomic surfaces. We also found that the change of average curvatures over atomic basins correlated with average changes in atomic electron counts when applying an EF. This fundamental understanding of charge density rearrangement can be leveraged to build predictive models for reactivity based on gradient path curvatures.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1851 - 1863"},"PeriodicalIF":2.3,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614379","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}

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How many unique bonds linking structural units are needed to form a crystal structure? 形成一个晶体结构需要多少个连接结构单元的独特键？

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-25 DOI: 10.1007/s11224-025-02638-9

Alexander M. Banaru, Konstantin G. Seravkin, Sergey M. Aksenov, Andrey A. Antonov, Daria A. Banaru, Sergey N. Volkov, Dmitry O. Charkin

{"title":"How many unique bonds linking structural units are needed to form a crystal structure?","authors":"Alexander M. Banaru, Konstantin G. Seravkin, Sergey M. Aksenov, Andrey A. Antonov, Daria A. Banaru, Sergey N. Volkov, Dmitry O. Charkin","doi":"10.1007/s11224-025-02638-9","DOIUrl":"10.1007/s11224-025-02638-9","url":null,"abstract":"<div>The lower bound of structure determinants connecting given structural units into the connected structure, referred to as implicit hierarchical depth (IHD) of the structure, is dependent on the rank of the symmetry group of the structure, the number of orbits occupied by the structural units, and on their site-symmetry groups. The equation relating the IHD of a crystal structure and crystallographic data is given herein in a general form. A crystal structure tends to, but not always, acquires the most parsimonic arrangement of the structural units in terms of IHD because of geometric limitations and contacts formed parallel to the process of crystallization and hence redundant for crystal structure formation. The code was developed and written in the GAP environment to estimate the values of IHD for 1731 Wyckoff positions of space groups. Some applications of IHD to reticular chemistry are discussed using molecular crystals, but not only them, as examples.\u0000</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"2021 - 2036"},"PeriodicalIF":2.2,"publicationDate":"2025-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02638-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145665988","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}

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Modular approach to the crystal structure of uranyl molybdates 钼酸铀酰晶体结构的模块化研究

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-22 DOI: 10.1007/s11224-025-02626-z

Nazarchuk Evgeny, Agapova Alena, Charkin Dmitri, Gurzhiy Vladislav

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Charge transfer heterocomplexes based on oppositely charged macroheterocycles 基于带相反电荷的大杂环的电荷转移杂配合物

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-22 DOI: 10.1007/s11224-025-02642-z

Vyacheslav A. Kulev, Nadezhda L. Pechnikova, Kirill S. Puharin, Tatiana A. Ageeva

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Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance 基于四氮杂-18-冠-6醚配合物的碱化物的热力学和电子稳定性及非线性光学性能的提高

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-22 DOI: 10.1007/s11224-025-02646-9

Sidra Yasmeen, Riaz Hussain, Jabir Hussain, Muhammad Durair Sajjad Haider, Khaled Fahmi Fawy, Ajaz Hussain, Khurshid Ayub

{"title":"Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance","authors":"Sidra Yasmeen, Riaz Hussain, Jabir Hussain, Muhammad Durair Sajjad Haider, Khaled Fahmi Fawy, Ajaz Hussain, Khurshid Ayub","doi":"10.1007/s11224-025-02646-9","DOIUrl":"10.1007/s11224-025-02646-9","url":null,"abstract":"<div>Continuous efforts are being made to explore novel strategies for designing high-performance nonlinear optical (NLO) materials through the introduction of excess electrons. One promising approach is to design alkalides based on tetraza-18-crown-6 ether molecule. We present these alkalides as an excess electron system, their electronic and thermodynamic stability is evaluated through vertical ionization potential and interaction energies (-46.75 to -61.54 kcal/mol). Natural bond orbital charge transfers, charge density difference (CDD) analysis, and frontier molecular orbital analyses confirm the alkalides nature of complexes, with negative charge, excess electrons, and HOMO (highest occupied molecular orbital) density located at outer doped alkali metals. The small HOMO–LUMO gaps (3.21 to 4.39 eV) of complexes compared to the pure cage (9.36 eV) indicate their high reactivity. UV–visible absorption spectra confirm their high ultra-transparency, and the maximum first static hyperpolarizability (1.34 × 105 au) is observed for the K+(AOCE)Li− complex. The higher βHRS values suggest strong nonlinearity, while a larger dipolar ratio (DR) predicts asymmetric behavior. Applying an external electric field further enhances hyperpolarizability, particularly in Li+(AOCE)K−. These results offer new insights into designing stable, high-performance NLO materials.\u0000</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1503 - 1519"},"PeriodicalIF":2.2,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938833","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}

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First-principles study on the stability and electronic properties of the Cu- and Rh-doped B12N12 nanocages and their sensing performances toward the NO and H2S molecules 铜和铑掺杂B12N12纳米笼的稳定性和电子特性及其对NO和H2S分子的传感性能的第一性原理研究

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-10-22 DOI: 10.1007/s11224-025-02640-1

Meryem Derdare, Abdel-Ghani Boudjahem, Mouhssin Boulbazine, Nedjoua Cheghib

{"title":"First-principles study on the stability and electronic properties of the Cu- and Rh-doped B12N12 nanocages and their sensing performances toward the NO and H2S molecules","authors":"Meryem Derdare, Abdel-Ghani Boudjahem, Mouhssin Boulbazine, Nedjoua Cheghib","doi":"10.1007/s11224-025-02640-1","DOIUrl":"10.1007/s11224-025-02640-1","url":null,"abstract":"<div>This study explores the structural stability and electronic properties of the pristine and metal (M)-doped B12N12 (M = Rh and Cu) nanocages using DFT calculations at the B3LYP-D3/LanL2DZ/6-311G(d,p) level of theory. The gas sensing behavior of these nanocages toward the H2S and NO molecules is also investigated. The results indicate that the B12N12 exhibits negligible sensitivity to both gases, whereas doping with Cu or Rh significantly enhances their adsorption capacity and sensing performance. The adsorption of NO onto Cu- and Rh-doped B12N12 nanocages via the nitrogen atom was found to be more favorable than through the oxygen atom, with adsorption energies ranging from − 14.7 to − 20.6 kcal·mol−1. These values indicate a chemisorption process, which leads to a significant reduction in the energy gap of both nanocages, thereby enhancing their electrical conductivity. These findings suggest that Cu/Rh-doped B12N12 nanocages are promising candidates for NO molecule detection. In contrast, H2S adsorption on the Cu- and Rh-doped B12N12 nanocages leads to a dissociative mechanism (H2S* → SH* + H*), with reaction energies calculated to be − 38.0 kcal mol−1 for CuB11N12 and − 29.9 kcal mol−1 for RhB11N12. These energetically favorable values reflect strong chemical interactions between the adsorbate and the nanocage surfaces, indicating that both Cu- and Rh-doped B₁₁N₁₂ nanocages possess potential catalytic activity, especially in promoting H₂S bond cleavage.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1521 - 1539"},"PeriodicalIF":2.2,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938834","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}

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Short halogen-carbon bonds in 1-chloro- and 1-bromo-1-nitro-2,3-difluorocyclopropanes: Synergistic 1,4-intramolecular interactions? 1-氯和1-溴-1-硝基-2,3-二氟环丙烷中的短卤碳键：协同1,4-分子内相互作用？

IF 2.3 4区化学

Structural Chemistry Pub Date : 2025-10-22 DOI: 10.1007/s11224-025-02639-8

Ponnadurai Ramasami, Goedele Roos, Jane S. Murray

引用次数: 0