Structural Chemistry最新文献_第3页

The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures “反应区”概念在模拟固态转变和预测晶体结构

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-23 DOI: 10.1007/s11224-024-02402-5

Ekaterina O. Bukhteeva, Vladislav A. Blatov

{"title":"The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures","authors":"Ekaterina O. Bukhteeva, Vladislav A. Blatov","doi":"10.1007/s11224-024-02402-5","DOIUrl":"10.1007/s11224-024-02402-5","url":null,"abstract":"<div>We propose a new approach to determine a reaction zone in solid substances. The reaction zone of an origin atom A is defined as a region surrounded by the atoms, which can interact with A without forming self-crossings in the crystal structure network. The identification of this region is based on the topological characteristics of the free space and is essentially independent of its geometry which allows one to apply this model to different types of structures. The reaction zone can be determined by either constructing cages of the natural tiling, i.e., the partition of the crystal space by minimal cages, or analyzing the intersections of the smallest rings of connected atoms by potential interatomic contacts. The proposed approach enables one to determine the atoms to be available for interactions in a crystal structure, thus facilitating the analysis of mechanisms of solid-state transformations and the modeling of novel solid phases. We have applied this approach to generate two new sp3-hybridized carbon allotropes from 150 three-coordinated parent periodic nets. Our analysis of the natural tilings in these allotropes as well as in 1661 carbon allotropes from the SACADA database shows that the structures possessing an isohedral tiling and/or tiles with six-membered faces exhibit high hardness. The allotropes described by similar tilings demonstrate comparable mechanical properties.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"77 - 87"},"PeriodicalIF":2.1,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142963115","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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Effect of radical groups on the magnetic properties of [7]helicene derivatives: a DFT computational study

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-21 DOI: 10.1007/s11224-024-02398-y

Alyona A. Starikova, Maxim G. Chegerev, Andrey G. Starikov

{"title":"Effect of radical groups on the magnetic properties of [7]helicene derivatives: a DFT computational study","authors":"Alyona A. Starikova, Maxim G. Chegerev, Andrey G. Starikov","doi":"10.1007/s11224-024-02398-y","DOIUrl":"10.1007/s11224-024-02398-y","url":null,"abstract":"<div>Bi- and polyradical organic compounds are of significant interest due to their outstanding magnetic properties. A special attention is paid to the investigation of open-shell helicenes combining in one molecule chirality and paramagnetic centers. With the aim to elucidate the effect of insertion of radical groups on the magnetic behavior of [7]helicene, a series of helicene-based molecules functionalized with 1,2,3,5-dithiadiazolyl, 1,5-dimethyl-6-oxoverdazyl (verdazyl), 4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide (nitronyl nitroxide), fluorenyl and tert-butyl nitroxide radicals has been investigated by a comprehensive quantum-chemical modeling of their electronic structure and magnetic properties. The choice of a suitable density functional theory approximation has been made, and its reasonability check was proved by multi-configurational CASSCF calculations. It was shown that fluorenyl- and tert-butyl nitroxide-bearing compounds were stabilized in the closed-shell states, while dithiadiazolyl, verdazyl, and nitronyl nitroxide derivatives were represented by tetraradicals. For the tetraradical molecules, different in nature exchange interactions have been predicted, an important role in the formation of which is played by an extended π-conjugated system of [7]helicene moiety and stacking between terminal six-membered cycles. Considering the presence of two types of paramagnetic centers and unusual optical properties of the helicene skeleton, the proposed systems can be used as promising building blocks for the molecular photonics and electronics devices.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"609 - 619"},"PeriodicalIF":2.1,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622004","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

First principles studies on the interaction properties of anthracene, fluoranthene, and phenanthrene on hydrogenated TE-C36 carbon network 蒽、荧蒽和菲在氢化 TE-C36 碳网络上相互作用特性的第一性原理研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-18 DOI: 10.1007/s11224-024-02392-4

M. S. Jyothi, V. Nagarajan, R. Chandiramouli

引用次数: 0

Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study 通过插入 [18]-annulene 稳定环-N6：DFT 研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-18 DOI: 10.1007/s11224-024-02394-2

Fabio Pichierri

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Aromatic terminology. Highlighting the keywords polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic compounds (PACs) 芳香的术语。关键词：多环芳烃（PAHs）和多环芳烃化合物（PACs）

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-15 DOI: 10.1007/s11224-024-02395-1

Israel Agranat

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Chain reactions: branched chemical and nuclear—an analogy

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-15 DOI: 10.1007/s11224-024-02390-6

Istvan Hargittai

引用次数: 0

Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-14 DOI: 10.1007/s11224-024-02391-5

Qammar Rubab, Shumaila Anjum, Muhammad Ishtiaq

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Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study 染料木素-非甾体抗炎药杂合物的合成、表征和DFT研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-10 DOI: 10.1007/s11224-024-02377-3

Kacper Kossakowski, Justyna Żwawiak, Alina Cherniienko, Lucjusz Zaprutko, Anna Pawełczyk

{"title":"Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study","authors":"Kacper Kossakowski, Justyna Żwawiak, Alina Cherniienko, Lucjusz Zaprutko, Anna Pawełczyk","doi":"10.1007/s11224-024-02377-3","DOIUrl":"10.1007/s11224-024-02377-3","url":null,"abstract":"<div>Genistein (GEN) is one of the pharmaceutically valuable phenolic compounds, which belongs to the isoflavone group of flavonoids and is a natural phytohormone found mainly in soybeans and red clover. It affects estrogen receptors, functioning as a selective estrogen receptor modulator (SERM) with anti-inflammatory and antioxidant activity. The presence of reactive phenolic groups in genistein provides an opportunity to expand its structure by introducing components responsible for anti-inflammatory properties. Such an innovative combination of a compound with anticancer and antioxidant potential with an anti-inflammatory compound (NSAID) may lead to interesting new derivatives with dual mechanisms of biological action. The synthesis and characterisation of genistein-NSAID hybrid compounds (ibuprofen, ketoprofen, naproxen, flurbiprofen) was conducted, together with a comprehensive structural and quantum chemistry DFT (density functional theory) computational analysis allowing the description of 1H-NMR and 13C-NMR spectroscopic properties of the starting compounds and the resulting hybrids. The study resulted in the formation of seven hybrid GEN-NSAID derivatives. In the case of ibuprofen, ketoprofen and flurbiprofen, a mixture of isomeric hybrid GEN-4’-NSAID and GEN-7-NSAID derivatives was obtained, whereas, for naproxen, only GEN-4’-NSAID was formed. The structural characteristics of the resulting compounds were determined using MS, IR, 1H-NMR and 13C-NMR spectroscopic methods. The most accurate DFT computational methods for predicting 1H-NMR and 13C-NMR spectra were also established with statistical parameters to assess their accuracy.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"55 - 72"},"PeriodicalIF":2.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02377-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142963052","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

Correction to: Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-10 DOI: 10.1007/s11224-024-02353-x

Chhinderpal Kaur, Debasish Mandal

引用次数: 0

Theoretical investigation of the sensing performance of XCN and Y2S (X = H, Cl and Y = H, O) hazardous gases by pristine and decorated Be10O10 nanoring. A DFT Perspective

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-09 DOI: 10.1007/s11224-024-02374-6

Mohammadmehdi Moradkhani, Ali Naghipour, Yunes Abbasi Tyula, Yosra Moradkhani

{"title":"Theoretical investigation of the sensing performance of XCN and Y2S (X = H, Cl and Y = H, O) hazardous gases by pristine and decorated Be10O10 nanoring. A DFT Perspective","authors":"Mohammadmehdi Moradkhani, Ali Naghipour, Yunes Abbasi Tyula, Yosra Moradkhani","doi":"10.1007/s11224-024-02374-6","DOIUrl":"10.1007/s11224-024-02374-6","url":null,"abstract":"<div>HCN, ClCN, H2S and SO2 pose significant health risks to humans. The utilization of high-precision nanomaterials and nanosensors enables rapid detection of these gases, thereby facilitating timely preventive measures. This study aims to investigate the adsorption capabilities of both pristine and decorated Be10O10 nanorings for the adsorbtion of toxic gases, specifically HCN, ClCN, H2S and SO2, utilizing Density Functional Theory (DFT) calculations at the B3LYP/6–311 + + G(d,p) level of theory. The results obtained from the optimized structures reveal the interaction of pristine and decorated Be10O10 nanorings with gas molecules, resulting in four conformations labeled A to D. In conformations A and B, Be10O10 interact through two active sites, namely oxygen (O) and beryllium (Be). The adsorption process in these conformations is characterized as physisorption due to weak nature interaction. To enhance the adsorption capacity, we decorated an magnesium (Mg) atom was incorporated into the Be10O10 nanoring, leading to the formation of conformations C and D. In conformation C, the Mg atom is situated between two Be atoms as Be-Mg-Be. In contrast, in conformation D, the Mg atom is localized between two O atoms as O-Mg-O. The adoption energy results indicate that the decorated nanorings exhibit significantly improved adsorption of gas molecules compared to pristine Be10O10. Furthermore, both conformations C and D demonstrate a greater tendency to adsorb SO2 gas, whereas H2S gas shows a lower tendency in both conformations. Future studies will focus on the experimental validation of these findings and the development of practical nanosensor devices for real-world applications.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"557 - 573"},"PeriodicalIF":2.1,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622180","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