Structural Chemistry最新文献

Selected structural highlights of f-element compounds 选定的f元素化合物的结构亮点

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-08-28 DOI: 10.1007/s11224-025-02575-7

Attila Kovács

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The parallel and combinatorial synthesis and screening in drug discovery 药物发现中的平行组合合成与筛选

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-08-27 DOI: 10.1007/s11224-025-02595-3

Árpád Furka

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Sensing properties of novel β-arsenic antimonene nanosheets towards allethrin and permethrin vapours—a first-principles investigation 新型β-砷锑烯纳米片对丙烯菊酯和氯菊酯蒸汽的传感特性——第一性原理研究

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-08-18 DOI: 10.1007/s11224-025-02588-2

M. Vaishnavi, V. Nagarajan, R. Chandiramouli

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First-principles quantum investigations on rare-earth based pyrochlore oxides RE2Th2O7 (RE = Nd, Pr) for optoelectronics, thermoelectric, and spintronics applications 稀土基焦绿氧化物RE2Th2O7 （RE = Nd, Pr）光电子学、热电学和自旋电子学应用的第一线原理量子研究

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-08-18 DOI: 10.1007/s11224-025-02567-7

Zeesham Abbas, Amna Parveen, Imed Boukhris, Ali Akremi, V. K. Mishra

{"title":"First-principles quantum investigations on rare-earth based pyrochlore oxides RE2Th2O7 (RE = Nd, Pr) for optoelectronics, thermoelectric, and spintronics applications","authors":"Zeesham Abbas, Amna Parveen, Imed Boukhris, Ali Akremi, V. K. Mishra","doi":"10.1007/s11224-025-02567-7","DOIUrl":"10.1007/s11224-025-02567-7","url":null,"abstract":"<div>Pyrochlore oxides are progressively becoming potential candidates for thermoelectric power generation and solar energy owing to their unique electronic structures that are advantageous for optoelectronic and thermoelectric characteristics. The spintronic, optoelectronic and thermoelectric properties of novel pyrochlore oxides including RE2Th2O7 (RE = Nd, Pr) are analyzed to evaluate their potential for industrial applications. All Calculations are performed using ab-initio calculations based on density functional theory (DFT) approach. Nd2Th2O7 and Pr2Th2O7 are direct bandgap semiconductors with energy bandgaps of 2.88 and 2.79 eV, respectively, in both spin channels. Their paramagnetic behavior is analyzed, and magnetic moments can be deduced by examining band patterns perceived in energy band structures of RE2Th2O7 (RE = Nd, Pr) associated electronic states in spin up and spin down channels. Significant values of magnetic moments (({mu }_{B})) for Nd2Th2O7 and Pr2Th2O7 are 12.0 and 7.001, respectively. RE2Th2O7 (RE = Nd, Pr) show a significant absorption of incident photons in the near-UV constituency in both spin channels. The optical reflectivity spectra (R(omega )) for RE2Th2O7 (RE = Nd, Pr) exhibit a lower reflectance value of about 20% within presented energy range. The positive values of Seebeck coefficient ((S)) indicate p-type semiconducting behavior of RE2Th2O7 (RE = Nd, Pr). Nd₂Th₂O₇ is promising candidate for thermoelectric device applications as its ZT value is 0.99.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1597 - 1614"},"PeriodicalIF":2.2,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122117","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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Critical assessment of QTAIM descriptors of intermolecular interactions at the promolecular level 原分子水平上分子间相互作用QTAIM描述符的关键评估

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-08-13 DOI: 10.1007/s11224-025-02585-5

Alexey S. Romanenko, Ivan V. Ananyev

{"title":"Critical assessment of QTAIM descriptors of intermolecular interactions at the promolecular level","authors":"Alexey S. Romanenko, Ivan V. Ananyev","doi":"10.1007/s11224-025-02585-5","DOIUrl":"10.1007/s11224-025-02585-5","url":null,"abstract":"<div>Intermolecular interactions play a pivotal role in chemical processes such as catalysis, crystal formation, and drug-protein complexation. The Quantum Theory of Atoms in Molecules (QTAIM) provides a robust framework for analyzing these interactions through topological descriptors of electron density. However, the computational cost of obtaining accurate electron density distributions for large systems remains a challenge. This study critically evaluates the promolecular approximation (Independent Atom Model, IAM) as a cost-effective alternative for QTAIM analysis, focusing on its ability to describe various non-covalent interactions, including hydrogen bonds, halogen bonds, π…π stacking, and dispersion interactions. By comparing promolecular and density functional theory (DFT) results across diverse molecular systems, we demonstrate that the IAM model reliably reproduces trends in QTAIM descriptors, particularly for weaker and medium-strength interactions. However, in the case of some types of non-directional interactions, the molecular graph is often incorrectly predicted. Furthermore, we propose a semi-quantitative model to estimate intermolecular binding energies using promolecular-derived descriptors, showcasing the potential of IAM for large-scale applications in supramolecular chemistry and materials science.\u0000</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1649 - 1666"},"PeriodicalIF":2.2,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121893","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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Diborane(4) as a powerful acid–base transformer 二硼烷(4)作为一种强大的酸碱变压器

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-08-06 DOI: 10.1007/s11224-025-02574-8

Manuel Yáñez, M. Merced Montero-Campillo, Otilia Mó, Ibon Alkorta, José Elguero

{"title":"Diborane(4) as a powerful acid–base transformer","authors":"Manuel Yáñez, M. Merced Montero-Campillo, Otilia Mó, Ibon Alkorta, José Elguero","doi":"10.1007/s11224-025-02574-8","DOIUrl":"10.1007/s11224-025-02574-8","url":null,"abstract":"<div>Conventional nitrogen bases such as ammonia, methanimine, hydrogen cyanide, and pyridine become very strong acids upon complexation with diborane(4), a very efficient electron donor whose structure was elucidated, among others, by Pople. The present study uses G4 high-level ab initio calculations and different chemical bonding tools to delve into the reasons why this fact occurs. We observe that the acidity of B2H4–N-Base complexes, in terms of the ionization constant, increases from 38 to 58 orders of magnitude compared to the corresponding free N-Bases, thus switching from different degrees of basicity to super acidic forms. Even though the formation of the complex involves breaking one of the characteristic (3c,2e) bonds of diborane(4), the neutral adduct is more stabilized the stronger the N-Base. The deprotonation of the N-Base significantly alters the structural and electronic landscape of the complex; in fact, the bridged B2H4 moiety is preserved for complexes with hydrogen cyanide and pyridine but fully rearranged with ammonia and methanimine. These latter rearrangements result in anionic global minima [BH3–BHNH2]⁻ and [BH3–BHN=CH2]⁻, whose very strong B-N bonds contribute substantially to their overall stabilization and are ultimately responsible for the huge acidity enhancement observed. In all cases, the estimated acidity is equal to or higher than that of phosphoric acid, but in particular, hydrogen cyanide becomes a stronger acid than perchloric acid, which is among the strongest superacids in the gas phase.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1627 - 1636"},"PeriodicalIF":2.2,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02574-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121621","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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Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles 了解第一行过渡金属对环戊二烯稳定的5-金属-1,3,2,4-二噻二唑结构和性质的影响

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-07-26 DOI: 10.1007/s11224-025-02531-5

Joseph Kfoury, Frank Blockhuys, Julianna Oláh

{"title":"Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles","authors":"Joseph Kfoury, Frank Blockhuys, Julianna Oláh","doi":"10.1007/s11224-025-02531-5","DOIUrl":"10.1007/s11224-025-02531-5","url":null,"abstract":"<div>The stability in the series of half-sandwich 5-(η5-cyclopentadienyl)-5-metalla-1,3,2,4-dithiadiazoles incorporating a first-row transition metal was investigated in function of the electron configuration of the MIII metal centre, at the DFT/B3LYP level of theory. Taking 5-(η5-cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazole or CpCoS2N2, the only known and experimentally available compound in the series, as a reference, calculated electronic, thermodynamic, and geometric properties were combined with molecular orbital (MO) diagrams to investigate the relative stabilities of the systems. The results indicate that the stability of CpCoS2N2 is linked to a small (positive or even negative) charge on the metal, the occupation of the bonding MO involved in back donation, and the absence of electrons in high-lying antibonding MOs. Moving away from Co in either direction within the period leads to a decreased stability, except for CpVS2N2, which exhibits numerous stabilizing features similar to CpCoS2N2.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1637 - 1648"},"PeriodicalIF":2.2,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02531-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122477","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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Paradoxes and paradigms: if polyglycine is the polymer, then what is the monomeric repeating unit? 悖论与范式：如果聚甘氨酸是聚合物，那么什么是单体重复单元？

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-07-24 DOI: 10.1007/s11224-025-02563-x

Stefan Perisanu, Maja Ponikvar-Svet, Kathleen Frances Edwards, Joel Fredric Liebman

{"title":"Paradoxes and paradigms: if polyglycine is the polymer, then what is the monomeric repeating unit?","authors":"Stefan Perisanu, Maja Ponikvar-Svet, Kathleen Frances Edwards, Joel Fredric Liebman","doi":"10.1007/s11224-025-02563-x","DOIUrl":"10.1007/s11224-025-02563-x","url":null,"abstract":"<div>Proteins/polypeptides are a large class of organic/biochemical/biomedical related molecules most simply and most generally described by the generic structure NH2CH(R1)CONHCH(R2)CONHCH(R3),,, NHCH(Rsome large number)COOH, or more properly as the corresponding zwitterion. In these species, R1, R2, Rsome large number are arbitrarily chosen from a well-defined collection of some 20 affixed groups. The archetypal example is polyglycine, the related “shorter” glycine, diglycine … hexaglycine. For these species, all of these R groups are H and much of their understanding has come from calorimetric determinations of their enthalpies of formation, and more recently high-level quantum chemical calculations. In the current study, we ask the question given as the title of this paper “If polyglycine is the polymer, then what is the monomeric repeating unit)?” Three natural choices are given, − CH2–CO–NH − , − NH–CH2 − CO–, or − CH2–NH–CO − . From the analysis of the energetics of the related dimer, 2,5-diketopierazine, we demonstrate that these choices are in fact equivalent.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1693 - 1699"},"PeriodicalIF":2.2,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02563-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122360","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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Integrated spectroscopic and computational study of piroctone olamine and its interactions with selected protein targets 吡洛酮胺的综合光谱和计算研究及其与选定蛋白靶点的相互作用

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-07-12 DOI: 10.1007/s11224-025-02558-8

Tadeusz W. Inglot

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Retraction Note: A comparative DFT study of drug delivery system based on Pt-doped and Au-modified MoS2 nanosheets for β-lapachone drug 基于pt掺杂和au修饰的MoS2纳米片的β-lapachone药物传递系统的比较DFT研究

IF 2.2 4区化学

Structural Chemistry Pub Date : 2025-07-12 DOI: 10.1007/s11224-025-02559-7

Farag M. A. Altalbawy, Kamil K. Atiyah Altameemi, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Mustafa Jassim Al-saray, Salima B. Alsaadi, Zuhair I. Al-Mashhadani, Ahmed Mohsin Alsayah

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