Phosphorus, Sulfur, and Silicon and the Related Elements最新文献

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A ratiometric fluorescent probe based on phenothiazine and quinazolinone for rapid detection of ClO− and its application
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2410864
Cheng-lu Zhang , Jing-hao Guo , Yang Zhang , Lu Zhang , Chang Liu , Shi-ru Nie
{"title":"A ratiometric fluorescent probe based on phenothiazine and quinazolinone for rapid detection of ClO− and its application","authors":"Cheng-lu Zhang ,&nbsp;Jing-hao Guo ,&nbsp;Yang Zhang ,&nbsp;Lu Zhang ,&nbsp;Chang Liu ,&nbsp;Shi-ru Nie","doi":"10.1080/10426507.2024.2410864","DOIUrl":"10.1080/10426507.2024.2410864","url":null,"abstract":"<div><div>A novel fluorescent probe (<strong>BPQ-1</strong>) with large conjugated system (phenothiazine was conjugated with quinazolinone) was synthesized. <strong>BPQ-1</strong> showed a remarkable ratiometric fluorescence response to ClO<sup>−</sup> within 10 s, and achieved large stokes shift (168 nm), high sensitivity (LOD = 16.7 nM) and excellent selectivity. Among the analytes to be detected, there is a significant change from bright yellow fluorescence to cyan fluorescence only when ClO<sup>−</sup> is added to <strong>BPQ-1</strong>. Through density functional theory calculation and mass spectrometry experiments, the fluorescence response mechanisms of the <strong>BPQ-1</strong> are given. In addition, <strong>BPQ-1</strong> has been successfully applied to the detection of ClO<sup>−</sup> in real water samples and test strips for detecting ClO<sup>−</sup> with different concentrations have been prepared. In particular, the probe has been successfully applied to the fluorescence imaging of exogenous ClO<sup>−</sup> in living cells.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 619-627"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144731","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
Role of silicon in the growth of ZSM-5 synthesized with coal fly ash as raw materials
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2410870
Wenhe Yu , Xiaowen Wu , Dingyi Zhang , Ruiyu Mi , Minghao Fang , Xin Min , Zhaohui Huang
{"title":"Role of silicon in the growth of ZSM-5 synthesized with coal fly ash as raw materials","authors":"Wenhe Yu ,&nbsp;Xiaowen Wu ,&nbsp;Dingyi Zhang ,&nbsp;Ruiyu Mi ,&nbsp;Minghao Fang ,&nbsp;Xin Min ,&nbsp;Zhaohui Huang","doi":"10.1080/10426507.2024.2410870","DOIUrl":"10.1080/10426507.2024.2410870","url":null,"abstract":"<div><div>In this work, single-phase ZSM-5 zeolite was synthesized using solid waste coal fly ash (CFA) as raw material, providing a potential alternative for creating high-value-added products from this waste. X-ray diffraction (XRD), scanning electron microscopy, X-ray fluorescence, Fourier transform infrared spectroscopy, N<sub>2</sub> physisorption, and other techniques were used to evaluate the crystallization and morphology of the ZSM-5 obtained. The results indicated that ZSM-5 can be synthesized by the simple method of mixing, stirring, and heating. A well-defined hexagonal shape of ZSM-5 with a specific surface area of 162 m<sup>2</sup>/g and mesoporous structure was obtained at the temperature of 160 °C during hydrothermal treatment for 72 h. Theoretically, the mechanism of crystal growth of ZSM-5, i.e. the liquid phase nucleation and step growth models, was clarified. These results open the possibility of exploring the crystallization of ZSM-5 and the utilization of CFA. Simultaneously, the critical roles of silicon in framework formation and crystallization control during the formation and growth of zeolites were elucidated.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 647-653"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144738","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
Multicomponent one pot synthesis of substituted pyridines with a highly active and recyclable hydrotalcite-lanthanum nanocatalyst
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2420006
Farinaz Kamali , Mohammad Abdollahi Alibeik , Zeinab Hamidi
{"title":"Multicomponent one pot synthesis of substituted pyridines with a highly active and recyclable hydrotalcite-lanthanum nanocatalyst","authors":"Farinaz Kamali ,&nbsp;Mohammad Abdollahi Alibeik ,&nbsp;Zeinab Hamidi","doi":"10.1080/10426507.2024.2420006","DOIUrl":"10.1080/10426507.2024.2420006","url":null,"abstract":"<div><div>Herein, the synthesis of 2-amino-3,5-dicyano-6-sulfanyl pyridine derivatives has been studied due to wide applications of highly substituted pyridines. At first, Hydrotalcite (HT) with various loading amounts of lanthanum (HT-La) was synthesized. Then, their catalytic activities were investigated for the condensation reaction of benzaldehyde, malononitrile, and thiophenol under reflux condition as a model reaction. The prepared HT nanocatalyst with 10 mol% of La showed the best performance in this multicomponent reaction. In addition, the reusability of the nanocatalyst was studied and the results showed, that the prepared nanocatalyst could be reused several times with an only moderate decrease in activity. Subsequently, HT-La (10 mol%) efficiently catalyzed the one-pot condensation reaction for the synthesis of highly substituted pyridines under reflux conditions. The products were produced with excellent yields, short reaction times, and easy recyclability of the nanocatalyst.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 746-755"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144233","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
Bisphosphonate salts as covalent and non-covalent task-specific ionic liquid synthesis
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2416215
Abdoul Razak Halidou Dougourikoye , Mina Hariri , Jean-Noël Volle , Amadou Tidjani Ilagouma , Moussa Idrissa , Fatemeh Darvish , Jean Luc Pirat , David Virieux
{"title":"Bisphosphonate salts as covalent and non-covalent task-specific ionic liquid synthesis","authors":"Abdoul Razak Halidou Dougourikoye ,&nbsp;Mina Hariri ,&nbsp;Jean-Noël Volle ,&nbsp;Amadou Tidjani Ilagouma ,&nbsp;Moussa Idrissa ,&nbsp;Fatemeh Darvish ,&nbsp;Jean Luc Pirat ,&nbsp;David Virieux","doi":"10.1080/10426507.2024.2416215","DOIUrl":"10.1080/10426507.2024.2416215","url":null,"abstract":"<div><div>Functionalized ionic liquids, commonly referred to as task-specific ionic liquids (TSILs), represent a distinct subset within the realm of ILs. They stand out by having a functional group covalently bonded to either the cationic or the anionic counterpart of the ionic liquid. These tailored modifications confer specific properties to TSILs, making them well-suited for various applications, including catalysis, liquid–liquid extraction, and synthesis. Notably, they also find relevance in the field of nanomaterials. In this paper, we delineate the synthetic pathway for TSILs featuring imidazolinium or pyridinium cores functionalized with a bisphosphonate unit. Furthermore, we provide detailed insights into the green synthesis of imidazolinium salts constituted by a bisphosphonate moiety as the counterion. These innovative TSILs, characterized by a bisphosphonate group, pave the way for a new avenue in the selective complexation of strategic metals and the development of new drugs.<span><span><sup>1</sup></span></span> This underscores their potential utility in strategic metal recovery by extraction and related endeavors.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 698-703"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144839","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
Design, synthesis and antioxidant studies of thiopyrimidine-based Passerini reaction: sulfur linked derivatives
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2419619
Mahesh Rupapara , Jignesh Kamdar , Jyoti Kuchhadiya , Mehul Chauhan , Abdullah Alarifi , Khushal Kapadiya
{"title":"Design, synthesis and antioxidant studies of thiopyrimidine-based Passerini reaction: sulfur linked derivatives","authors":"Mahesh Rupapara ,&nbsp;Jignesh Kamdar ,&nbsp;Jyoti Kuchhadiya ,&nbsp;Mehul Chauhan ,&nbsp;Abdullah Alarifi ,&nbsp;Khushal Kapadiya","doi":"10.1080/10426507.2024.2419619","DOIUrl":"10.1080/10426507.2024.2419619","url":null,"abstract":"<div><div>Researchers have shown that sulfur-based heterocyclic frameworks form the backbone of a wide variety of synthetic analogues with a wide variety of medicinal actions. In this study, Passerini 3-component condensation reaction (P-3-CCR) approach has been used for the design strategy for imparting sulfur-based starting material, synthesis and antioxidant potential of sulfur containing pyrimidine (α-acyloxy amide) derivatives. The thorough assessment of antioxidant activities with a reference drug allows a proficient assessment of the structure–activity relationships (SARs) of the diversely synthesized molecules of the series. Compounds <strong>4f</strong> with 3,4-(OMe)<sub>2</sub> [17.35 ± 0.14 µM] and <strong>4h</strong> with 4-NO<sub>2</sub> [19.21 ± 0.14 µM] functionalities were identified as lead scaffolds with minimum IC<sub>50</sub> values. A molecular docking investigation was also performed to compute the binding free energy of <strong>4h</strong> and <strong>4f</strong> to <strong>1F9G</strong>. The results revealed a strong binding affinity (-7.1 kcal/mol) of both compounds as compared to that of ascorbic acid (-6.2 kcal/mol). A design strategy though molecular docking followed by MCRs approach to identify new α-acyloxy amides provided an outstanding approximation and shedded light on the sites of binding for their better use in medicinal field.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 704-711"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144823","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
Synthesis and evaluation of novel sulfamethoxazole-containing 1,8-dioxo-decahydroacridine derivatives: Antimicrobial activity and emission properties
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2402722
Fereshteh Khorasani , Mohammad Reza Islami , Hojatollah Khabazzadeh , Moj Khaleghi
{"title":"Synthesis and evaluation of novel sulfamethoxazole-containing 1,8-dioxo-decahydroacridine derivatives: Antimicrobial activity and emission properties","authors":"Fereshteh Khorasani ,&nbsp;Mohammad Reza Islami ,&nbsp;Hojatollah Khabazzadeh ,&nbsp;Moj Khaleghi","doi":"10.1080/10426507.2024.2402722","DOIUrl":"10.1080/10426507.2024.2402722","url":null,"abstract":"<div><div>A straightforward and efficient method for synthesizing 1,8-dioxo-decahydroacridine derivatives is presented, utilizing a one-pot, three-component condensation reaction involving dimedone, sulfamethoxazole, and aromatic aldehydes. The primary objective of this synthesis is to incorporate the sulfamethoxazole ring into the acridine family structure and examine the antibacterial effects and fluorescence properties of the compounds. The antibacterial activity of the synthesized compounds was evaluated against various gram-positive and gram-negative microorganisms, as well as a fungal strain, using the disk diffusion method, minimum inhibitory concentration determination, and bactericidal assays. Notably, five compounds exhibited potent antibacterial activity against both strains of <em>Bacillus cereus</em>. Furthermore, the influence of pH on the fluorescence emission intensity and absorption spectrum of the synthesized compounds was investigated, revealing that all products displayed fluorescence radiation.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 568-576"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144229","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
Versatile synthesis of 2-functionalized dihydrothiazolo[2,3-b]quinazolines through regioselective electrophilic intramolecular heterocyclization of 3-alkenyl-2-thioxoquinazolin-4-ones
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2416210
Diana Zh. Kut , Mykola M. Kut , Eugeniy M. Ostapchuk , Mikhajlo Yu. Onysko , Petro P. Onys’ko , Vasil G. Lendel
{"title":"Versatile synthesis of 2-functionalized dihydrothiazolo[2,3-b]quinazolines through regioselective electrophilic intramolecular heterocyclization of 3-alkenyl-2-thioxoquinazolin-4-ones","authors":"Diana Zh. Kut ,&nbsp;Mykola M. Kut ,&nbsp;Eugeniy M. Ostapchuk ,&nbsp;Mikhajlo Yu. Onysko ,&nbsp;Petro P. Onys’ko ,&nbsp;Vasil G. Lendel","doi":"10.1080/10426507.2024.2416210","DOIUrl":"10.1080/10426507.2024.2416210","url":null,"abstract":"<div><div>Electrophilic intramolecular heterocyclizations of 3-alkenyl-2-thioxoquinazolin-4-ones, induced by halogens, NBS, sulfuryl chloride, protic acids, selenium, or tellurium halides, proceed with high regioselectivity. This process leads to the formation of 2-functionalized dihydrothiazolo[2,3-<em>b</em>]quinazolines, showcasing the versatility and reliability of this synthetic route across various electrophilic reagents.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 675-682"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144733","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
Pyrimidine appended heterocycles: synthesis, characterization, and biological evaluation
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2420009
Vrushabendra Basavanna , Siddesh M. Basavaraj , Manjunatha C. Ramegowda , Umesha K Bhadraiah , Chandramouli Manasa , Doddahosuru M. Gurudatt , Srikantamurthy Ningaiah
{"title":"Pyrimidine appended heterocycles: synthesis, characterization, and biological evaluation","authors":"Vrushabendra Basavanna ,&nbsp;Siddesh M. Basavaraj ,&nbsp;Manjunatha C. Ramegowda ,&nbsp;Umesha K Bhadraiah ,&nbsp;Chandramouli Manasa ,&nbsp;Doddahosuru M. Gurudatt ,&nbsp;Srikantamurthy Ningaiah","doi":"10.1080/10426507.2024.2420009","DOIUrl":"10.1080/10426507.2024.2420009","url":null,"abstract":"<div><div>A new class of pyrimidine-based heterocycles has been successfully synthesized <em>via</em> a simple and efficient way starting from 2-keto-thiophene (<strong>1</strong>). The α,β-unsaturated ketone (chalcone) (<strong>3</strong>) was first synthesized by treating the ketone (<strong>1</strong>) with 4-methoxy benzaldehyde (<strong>2</strong>), followed by treating with amino formamidine hydrochloride to afford the intermediate pyrimidine moiety (<strong>4</strong>) which was converted to amide functionalized pyrimidines (<strong>5a</strong>–<strong>e</strong>), pyrimidine-2-imines (<strong>6a</strong>–<strong>e</strong>) and thiophene tethered pyrimidine-imidazoles (<strong>7a</strong>–<strong>e</strong>). The structures assigned to the new compounds are confirmed by IR, NMR, and MS studies. The newly synthesized compounds were subjected to a molecular docking study with the protein of <em>Staphylococcus aureus</em> (PDB ID: 1JIJ), for antioxidant and antibacterial activity. The compounds <strong>5a</strong>, <strong>6a</strong>, <strong>6b</strong>, and <strong>7d</strong> were found to show hydrogen bond interaction with active site amino acid residues with the binding energy of −8,08, −8.39, −8.64, and −8.02 kJ/mol, respectively, and may act as potential inhibitors of bacterial tyrosyl-tRNA synthetases. The biological study envisioned that the synthesized compound <strong>7b</strong> has shown potent antioxidant properties with 74.07% scavenging activity at 400 µg/mL and compound <strong>6b</strong> was found to exhibit excellent antibacterial activity with 16, 20, 21, and 22 mm zone of inhibition against <em>S. aureus</em>, <em>Escherichia coli</em>, <em>Salmonella paratyphi-A</em> and <em>Bacillus subtilis</em> bacterial strains, respectively.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 756-766"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144232","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
Investigation on TiO2 spin-coated thin films effect on the optoelectronic properties of stain-etched porous silicon for solar cell applications 研究 TiO2 自旋涂层薄膜对太阳能电池应用中染色蚀刻多孔硅光电特性的影响
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2402712
Khaoula Azaiez , Rabia Benabderrahmane Zaghouani , Raja Amdouni , Wissem Dimassi
{"title":"Investigation on TiO2 spin-coated thin films effect on the optoelectronic properties of stain-etched porous silicon for solar cell applications","authors":"Khaoula Azaiez ,&nbsp;Rabia Benabderrahmane Zaghouani ,&nbsp;Raja Amdouni ,&nbsp;Wissem Dimassi","doi":"10.1080/10426507.2024.2402712","DOIUrl":"10.1080/10426507.2024.2402712","url":null,"abstract":"<div><div>This article aims to improve the opto-electronic properties of porous silicon (PS) to integrate it as an anti-reflecting coating in solar cell applications. The enhancement of its properties is achieved through the passivation of its surface by titanium dioxide (TiO<sub>2</sub>). Samples of porous silicon were elaborated using stain etching technique, then treated with the metal oxide using spin-coating technique. The film thickness was varied to study the thickness effect on the properties of the TiO<sub>2</sub>/PS structure. Morphological study has shown that most pores were covered with TiO<sub>2</sub> structures, resulting in an overall change in the surface morphology. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis has confirmed the TiO<sub>2</sub> deposition on PS surface. The passivation of PS with TiO<sub>2</sub> had more interesting results, especially in the case of PS passivated with three layers of TiO<sub>2</sub>, which suggests a good coverage of the surface of PS, results confirmed by optical study and minority carrier lifetime measurement. Moreover, a simulation was also carried out using PC1D. The optoelectronic results of the synthesized TiO<sub>2</sub>/PS samples were applied on a built-in model of a commercialized silicon-based solar cell. The efficiency increased from 11% for an untreated silicon solar to 15.8% for the cell modeled with 3 layers of TiO<sub>2</sub> deposited on PS.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 551-559"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142198079","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
The impact of hetero-aromatic rings on optoelectronic and charge transport properties of fused polycyclic compounds
IF 1.4 4区 化学
Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI: 10.1080/10426507.2024.2408769
Pankaj Verma , Vipin Kumar , Prabhakar Chetti
{"title":"The impact of hetero-aromatic rings on optoelectronic and charge transport properties of fused polycyclic compounds","authors":"Pankaj Verma ,&nbsp;Vipin Kumar ,&nbsp;Prabhakar Chetti","doi":"10.1080/10426507.2024.2408769","DOIUrl":"10.1080/10426507.2024.2408769","url":null,"abstract":"<div><div>The structural, optoelectronic, and charge-transport properties of linearly fused polycyclic hydrocarbon molecules with heteroatoms (NH, O, S, and Se) in five-membered rings have been investigated using the DFT approach. The hybrid functional B3LYP in combination with the 6–311 + G (d,p) basis set is utilized in the Gaussian 16 W software package for all the calculations. The absorption and emission energies are investigated by using time-dependent density functional theory (TD-DFT) at the same level of theory. To investigate the stability of each molecule concerning its aromaticity, nucleus-independent chemical shift (NICS) values are computed. Electron affinity (EA), hole extraction potential (HEP), ionization potential (IP), and electron extraction potential (EEP) are also reported. The simulated hole (<em>λ</em><sub>h</sub>) and electron (<em>λ</em><sub>e</sub>) reorganization energies for the majority of the molecules are lower than the characteristics hole and electron-transporting materials. The reported fused polycyclic compounds may have potential applications in optoelectronic devices.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 586-597"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144711","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
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