Polycyclic Aromatic Compounds最新文献_第5页

DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline 2-Phenylthioaniline 的 DFT、分子对接、分子动力学模拟和 Hirshfeld 表面分析

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270128

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A Novel Approach to Investigate Sadhana and PI Indices 调查 Sadhana 和 PI 指数的新方法

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2259566

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Recent Development in Visible-Light Assisted, Photocatalyst Free Carbon-Heteroatom Bond Formation: review 可见光辅助、无光催化剂碳-杂原子键形成的最新进展：综述

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2263609

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(Betaine: Citric Acid: H2O) a Natural Deep Eutectic Solvent (NaDES)-Mediated Efficient and Green Synthesis of 4-Benzylidene Isoxazol-5-one Derivatives (甜菜碱：柠檬酸：水）天然深共晶溶剂 (NaDES) 促进了 4-亚苄基异恶唑-5-酮衍生物的高效绿色合成

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261594

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Meso-Meso and β-Meso Imine-Bridged Thien-2-yl Porphyrin Dyads: Synthesis, Spectral and Electrochemical Investigations 中-介-亚胺和 β-介-亚胺桥接噻吩-2-基卟啉二元化合物：合成、光谱和电化学研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261588

{"title":"Meso-Meso and β-Meso Imine-Bridged Thien-2-yl Porphyrin Dyads: Synthesis, Spectral and Electrochemical Investigations","authors":"","doi":"10.1080/10406638.2023.2261588","DOIUrl":"10.1080/10406638.2023.2261588","url":null,"abstract":"<div><div>Imine-bridged <em>meso-meso</em> and <em>β-meso</em> unsymmetrical thien-2-yl porphyrin dyads were synthesized by condensation of <em>meso-</em> and <em>β-</em>formyl derivatives of 5,10,15,20-tetrakis(3-methylthien-2-yl)porphyrinato nickel (II), Ni3MeThP with 5-(5-Aminothien-2-yl)-10,15,20-triphenylporphyrinato nickel(II), Ni5AThPP in the presence of lanthanum(III)triflate catalyst in toluene at 120 °C for 8 h. The structural, photophysical, and redox properties were investigated by <sup>1</sup>H NMR, UV/Vis spectral, and electrochemical analysis. The near coplanarity of the linker thien-2-yl group with the central porphyrin π-system, which can influence the electron delocalization of these molecules, is explained using electronic spectroscopy and cyclic voltammetry. The stronger electronic interaction between the two porphyrin units and the increased nonplanarity of the macrocycle brought about by the <em>β-meso</em> imine bridging is indicated by the larger shift of redox potentials in the dyad-2 as compared to the dyad-1 system. The results of the present investigation reveal that the two distinct porphyrin units in dyads interact <em>via</em> their near planar thien-2-yl linker.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135386878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Extremal Cata-Condensed Benzenoids with Two Full-Hexagons with Respect to the Mostar indices 相对于莫斯塔尔指数，具有两个全六角形的极值卡塔缩合苯并呋喃

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2266182

{"title":"Extremal Cata-Condensed Benzenoids with Two Full-Hexagons with Respect to the Mostar indices","authors":"","doi":"10.1080/10406638.2023.2266182","DOIUrl":"10.1080/10406638.2023.2266182","url":null,"abstract":"<div><div>The Mostar index <span><math><mrow><mi>M</mi><mi>o</mi><mo>(</mo><mi>G</mi><mo>)</mo></mrow></math></span> is the sum of absolute values of the differences between <span><math><mrow><mrow><msub><mrow><mi>n</mi></mrow><mi>u</mi></msub></mrow><mo>(</mo><mi>e</mi><mo>)</mo></mrow></math></span> and <span><math><mrow><mrow><msub><mrow><mi>n</mi></mrow><mi>v</mi></msub></mrow><mo>(</mo><mi>e</mi><mo>)</mo></mrow></math></span> over all edges <span><math><mrow><mi>e</mi><mo>=</mo><mi>u</mi><mi>v</mi></mrow></math></span> of <em>G</em>, where <span><math><mrow><mrow><msub><mrow><mi>n</mi></mrow><mi>u</mi></msub></mrow><mo>(</mo><mi>e</mi><mo>)</mo></mrow></math></span> and <span><math><mrow><mrow><msub><mrow><mi>n</mi></mrow><mi>v</mi></msub></mrow><mo>(</mo><mi>e</mi><mo>)</mo></mrow></math></span> are the number of vertices of <em>G</em> lying closer to vertex <em>u</em> than to vertex <em>v</em> and the number of vertices of <em>G</em> lying closer to vertex <em>v</em> than to vertex <em>u</em>, respectively. In this article, for given cata-condensed hexagonal systems with <em>p</em> hexagons, which have exactly two full-hexagons, we determine the extremal hexagonal system with the greatest Mostar index, and the corresponding formula of Mostar index is given.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135094603","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Chalcones as Anti-Infective Agents for Effective Management of Tuberculosis 查耳酮作为抗感染药剂有效治疗结核病

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261593

{"title":"Chalcones as Anti-Infective Agents for Effective Management of Tuberculosis","authors":"","doi":"10.1080/10406638.2023.2261593","DOIUrl":"10.1080/10406638.2023.2261593","url":null,"abstract":"<div><div>After the pandemic COVID-19, global health agencies remind us that tuberculosis is the deadliest infectious disease worldwide. As per WHO reports, approximately ten million people are infected with tuberculosis every year. Only a small portion of global cases receive imperative life-saving medicines. Even in the face of enduring efforts in the discovery of effective management of tuberculosis, the disease remains to affect millions of patients worldwide, with a high rate of morbidity and mortality. Considering the low treatment success, high drug treatment failure, and resistance to existing antituberculosis drugs, there is an urgency for the development of new chemical entities as antituberculosis agents. The development of resistance in tuberculosis (TB) patients to the medications used to treat and prevent the disease presents a significant challenge worldwide. Extensive research confines the molecules to counteract this disease has led to identifying many inhibitory pharmacophores. A wide range of compounds has been screened to find a novel ideal drug candidate for curing tuberculosis. Chalcone and its derivatives are considered precursors of flavonoids and isoflavonoids and display a diverse array of reported pharmacological activities including anti-inflammatory and antituberculosis activities. As this field continues to evolve, these molecules present further opportunities for understanding the mechanism of antituberculosis action and the treatment of MDR. Here, we summarize the impact of chalcone derivatives in tuberculosis treatment. The current statuses of various synthetic chalcone-based approaches for tuberculosis treatment are systematically reviewed here.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135536333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Coumarin-Piperazine Tethered 1,2,3-Triazoles: EGFR Targeting Anti-Breast Cancer Evaluation and Molecular Docking Studies 香豆素-哌嗪系 1,2,3-三唑类化合物：表皮生长因子受体靶向抗乳腺癌评估和分子对接研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2265026

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Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis 用于 DSSC 的三苯胺基有机染料的结构和光物理研究：实验和 DFT 分析

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2264450

{"title":"Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis","authors":"","doi":"10.1080/10406638.2023.2264450","DOIUrl":"10.1080/10406638.2023.2264450","url":null,"abstract":"<div><div>In order to study the connection between structure of the molecular and sensitizing performance in dye-sensitized solar cells, four new organic sensitizers with donor-pi spacer-acceptor structures were designed and synthesized. The structural characterization of all dye sensitizers was investigated using FT-IR, <sup>13</sup>C and <sup>1</sup>H NMR, CHN and UV–visible analyses. The electronic orbital transitions and optical properties were determined and discussed. (E)-2-cyano-3-(5-(3-(di-p-tolylamino)phenyl)furan-2-yl)acrylic acid (TPCA), (Z)-2-cyano-N′-((5-(3-(di-p-tolylamino)phenyl)furan-2-yl)acetohydrazide (TPCH), (E)-3-(5-(4-(bis(4-methoxyphenyl)amino)phenyl)furan-2-yl)-2-cyanoacrylic acid (MTPCA), and (Z)-N′-((5-(4-(bis(4-methoxyphenyl)amino)phenyl)furan-2-yl)methylene)-2-cyanoacetohydrazide exhibited band gaps (<em>E</em><sub>gap</sub>) in the range from 1.51 to 1.78 eV with <em>λ</em><sub>abs</sub> in the range of 486–589 nm. The dyes’ energy levels were investigated using the cyclic voltammetry technique and DFT calculations. To complement the comprehensive optical, electrochemical, and photovoltaic properties, density functional theory studies were conducted. Besides, important parameters such as open-circuit voltage, light harvesting efficiency, and band gap energy of the dye sensitizers were calculated and discussed. The theoretically calculated open-circuit voltage (<em>V</em><sub>oc</sub>) values ranged from 1.28 to 2.04 eV, while the light-harvesting efficiency (LHE) values varied from 0.11 to 0.22. Indeed, this theoretical research could guide chemists to synthesize effective dyes for DSSCs.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135548356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Laplacian Spectrum of Linear Generalized Phenylene-Quadrilateral Networks and Its Applications 线性广义苯四边形网络的拉普拉斯谱及其应用

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2266170

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