Structural Chemistry最新文献_第6页

Effect of radical groups on the magnetic properties of [7]helicene derivatives: a DFT computational study 基团对[7]螺旋衍生物磁性能的影响：DFT计算研究

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}

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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

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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 链式反应：分支化学反应和核反应——一个类比

IF 2.1 4区化学

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

Istvan Hargittai

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Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons 探索极端分子特征：从纳米片和多环芳烃的见解

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}

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Correction to: Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate 修正：氨基甲酸芳酯的自由基清除机制：一个使用3-氨基酰丙基苯基氨基甲酸酯的计算案例研究

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

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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 原始和修饰的Be10O10纳米管对XCN和Y2S （X = H， Cl和Y = H， O）有害气体传感性能的理论研究。DFT透视

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}

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Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction 粉末x射线衍射中偶氮苯衍生物的晶体结构，Hirshfeld表面分析和DFT理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-08 DOI: 10.1007/s11224-024-02389-z

Paramita Chatterjee

{"title":"Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction","authors":"Paramita Chatterjee","doi":"10.1007/s11224-024-02389-z","DOIUrl":"10.1007/s11224-024-02389-z","url":null,"abstract":"<div>4-(phenylazo)benzoic acid is a photosensitive trans-azobenzene derivative. Powder data from X-ray diffraction was utilized to identify the crystal structure of 4-(phenylazo)benzoic acid by applying the direct space parallel tempering technique and Rietveld refinement. The coplanarity of the azobenzene molecule is affected by the substituting electron-withdrawing carboxyl group. Both intramolecular C − H····O and C − H····N and intermolecular O–H····O, C–H····π(arene), and π(arene)····π(arene) interactions result in the crystal stabilization of the azobenzene derivative. Intermolecular O–H····O interactions combined with C − H····π (arene) and π(arene)····π(arene) interactions form a 2D zigzag framework parallel to the (001) plane. The Hirshfeld surface, when plotted over the shape index, clearly shows the presence of π(arene)····π(arene) interactions in the compound. The FMO energy parameters are calculated from DFT computations of the compound. The time-dependent density functional theory method has been used to study the influence of electron-withdrawing para-substitution on the absorption spectrum of the azobenzene compound. Mulliken population analysis was also studied to correlate the molecular packing in the crystalline state with electronic properties. The UV spectrum of the azobenzene compound was recorded, compared with the theoretical UV spectrum, and studied to see how any solvent would influence the position of peak maxima in the experimental UV spectra. The effect of various substituents on intermolecular interactions and optoelectronic characteristics is also studied here using a few similar compounds retrieved from CSD.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"543 - 556"},"PeriodicalIF":2.1,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622160","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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