Polycyclic Aromatic Compounds最新文献

{"title":"Spectrochemical Insights into Aromatic Hydrocarbons in 1,2-Disubstituted Naphthalenes: Investigations Using 1D and 2D NMR Spectroscopy and X-Ray Crystallography Analysis","authors":"Srood Omer Rashid","doi":"10.1080/10406638.2024.2411332","DOIUrl":"10.1080/10406638.2024.2411332","url":null,"abstract":"<div><div>Naphthalene and its derivatives are often determined as markers of environmental pollution, although they are also recognized as crucial building blocks in many beneficial compounds. In the course of this study, a range of 1,2-disubstituted naphthalenes bearing nitro, amine, sulfonate, chlorine, and hydroxyl substituents were synthesized and characterized using several spectroscopic techniques, including FT-IR,¹H NMR,¹³C NMR, DEPT-90, DEPT-135, DEPTq, elemental analysis, and high-resolution mass (HRMs). The NMR analysis of the aromatic hydrocarbon moiety in these compounds emphasized the impact of substituent variations on the appearance of ¹H and ¹³C NMR signals. To resolve the issue of overlapping one-dimensional (1D) ¹H NMR signals and determine the connectivity of hydrogen and carbon atoms from the aromatic naphtayl ring, we employed a “two-dimensional” experiment, using homonuclear correlation spectroscopy (2D ¹H-¹H COSY) and heteronuclear single quantum correlation (2D ¹H - ¹³C HSQC) and heteronuclear multiple‐bond correlation spectroscopy (2D ¹H - ¹³C HMBC). This work also investigated the correlation between ¹H NMR signals and thin-layer chromatography (TLC) data. X-ray crystallography data validates that the presence of a specific group, not aligned coplanarly with the naphthyl ring, exerts a spatial influence on the manifestation of ¹H NMR signals, alongside other electronic effects. This study will offer NMR data, providing insights into the potential applications and analyses of naphthalene derivatives across various theoretical and practical domains.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 524-539"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901905","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}

{"title":"Crystal Growth, Structural Elucidation, Chemical Reactivity, Topology Exploration (ELF, LOL, AIM, RDG) and NLO Activity of 4-Cumyl Phenol Crystal Using Quantum Chemical Calculation","authors":"Sukanya R. ,&nbsp;Jini Pramila M. ,&nbsp;Arul Dhas D.","doi":"10.1080/10406638.2024.2407964","DOIUrl":"10.1080/10406638.2024.2407964","url":null,"abstract":"<div><div>The main objective of the study is to analyze the structural behavior and NLO activity of 4-cumyl phenol by experimental and theoretical spectroscopic techniques. Its computational result is compared with the cumene compound. The optimized structural parameters of the title compound were computationally obtained at the B3LYP/6-31G (d, p) basis set. The fundamental modes of vibration were examined by experimental FT-IR, and FT-Raman techniques. The distribution of the vibrational bands was carried out with the help of normal coordinate analysis (NCA). The resulting harmonic wavenumbers were scaled by using NCA method. Topological analysis, such as Electron localization function (ELF), natural bond orbital analysis (NBO), reduced density gradient (RDG) and atoms in molecule (AIM) analysis, molecular electrostatic potential (MEP) have been used to evaluate the intermolecular interaction, especially the hydrogen bonds. UV-visible spectrum of the compound was recorded in the region 200–900 nm and the electronic properties and HOMO-LUMO energies were calculated by time dependent density functional theory approach.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 390-405"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902522","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}

{"title":"NiFe2O4 Nanoparticles: An Efficient Catalyst for One-Pot Three Component Synthesis of Acridinediones Derivatives","authors":"Mhaske A. K. ,&nbsp;Vikhe D. V. ,&nbsp;Gadhave A. G. ,&nbsp;Uphade B. K.","doi":"10.1080/10406638.2024.2411322","DOIUrl":"10.1080/10406638.2024.2411322","url":null,"abstract":"<div><div>A nickel ferrite nanocatalyst was synthesized in the presence of simple and cost-effective polysorbates assisted sol gel method as an effective catalyst has been successfully used for one pot multicomponent Hantzsch condensation reaction of different aromatic aldehydes, dimedone and ammonium acetate under solvent-free condition at 110 °C-120 °C. The highlights feature for the synthesis of acridinediones are the recyclability of catalyst, solvent-free reaction condition, use of inexpensive catalyst, highly efficient, facile product isolation, clean reaction, nontoxic substances and great yields in short reaction time. The recovered catalyst can run four times without loss its activity.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 490-506"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901904","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}

{"title":"Promising Novel Heterocyclic Drug Candidates: Synthesis, Characterization, DFT Calculations and In Silico Investigations of Anticancer Behaviors","authors":"Ömer Dilek ,&nbsp;Tolga Acar Yeşil ,&nbsp;Tahir Tilki","doi":"10.1080/10406638.2024.2409842","DOIUrl":"10.1080/10406638.2024.2409842","url":null,"abstract":"<div><div>In recent years, the inadequacy and high costs of current cancer treatment drugs have led to an increase in research focused on the design and synthesis of new compounds with potential applications in this field and the evaluation of their anticancer properties using <em>in silico</em> methods. For this purpose, four novel heterocyclic compounds (6–9) were synthesized and characterized using spectroscopic techniques. The DFT approach and B3LYP/6-311G(d,p) basis set were used to compare theoretical data with experimental ones and to obtain optimized geometries. It was observed that experimental and theoretical data were in harmony. <em>In silico</em> techniques were used to investigate the potential of synthesized compounds as drug candidates. ADMEt results have shown that all synthesized compounds have Lipinski’s rule of five which has searched criteria in drug candidates. Molecular docking studies were also performed against cancer-related proteins. The highest docking score between 2XIR protein and compound 8 was found to be −11.7 kcal/mol, while the lowest was −8.2 kcal/mol between 1MP8 protein and compound 9. To do meaningful comparisons standard drugs were also used in Molecular Docking studies. It was observed that all synthesized molecules had higher docking scores than standard drugs except ifebemtinib. It can be suggested that based on ADMET and molecular docking studies compound 8 has the potential to be a drug candidate after further investigations such as <em>in vitro</em>, <em>in silico</em>, etc., have been performed in this area.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 469-489"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902521","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}

{"title":"Pyrazine-Based Aromatic Dyes as Novel Photosensitizers with Improved Conduction Band and Photovoltaic Features: DFT Insights for Efficient Dye-Sensitized Solar Cells","authors":"Zobia Rabbani ,&nbsp;Muhammad Usman Khan ,&nbsp;Abida Anwar ,&nbsp;Ghulam Mustafa ,&nbsp;Abrar Ul Hassan ,&nbsp;Saad M. Alshehri","doi":"10.1080/10406638.2024.2408462","DOIUrl":"10.1080/10406638.2024.2408462","url":null,"abstract":"<div><div>Dye-sensitized solar cells (DSSCs) have garnered significant attention due to their exceptional ability to convert solar energy into electricity at a relatively low cost. Novel organic photosensitizers (FZB1-FZB9) from the pyrazine-based aromatic dye (E)-3-(5-(2,3-bis(40-(diphenylamino)-[1,10-biphenyl]-4-yl)-7 (trifluoromethyl)quinoxalin-5-yl)thiophen-2-yl)-2-cyanoacrylic acid (TPPF) have been quantum chemically modeled for their application in dye-sensitized nanocrystalline TiO₂ solar cells (DSSCs). The electrochemical and photovoltaic features of modeled dyes are investigated by performing DFT insights, i.e. FMOs, absorption maxima, DOS, TDM, NBO, exciton and binding energy, radiative lifetime analysis (ꚍ), electron-injection (Δ<span><math><mrow><msup><mrow><mi>G</mi></mrow><mrow><mtext>inject</mtext></mrow></msup></mrow><mo>)</mo></math></span> and regeneration analysis (<span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>G</mi></mrow><mrow><mtext>dye</mtext></mrow><mrow><mtext>regen</mtext></mrow></msubsup></mrow></math></span>)@TiO₂. FMO analysis confirmed the better electron injection as HOMO of designed dyes was found to be more positive than redox potential I/I₃ (-4.8 eV), and the LUMO appeared more negative than the conduction band of TiO₂ (-4.0 eV). The modeled photosensitizers exhibited red shift λ_max from 338-494 nm with a lower energy gap from 5.62 eV in FZB (R) to 5.17 eV in FZB9. Bridging modification reduces the exciton and binding energy for designed dye FZB9 and FZB7 compared to reference FZB. The designed dyes appeared with a lower radiative lifetime of up to 1.32 than the reference dye of 1.63, better light harvesting efficiency (LHE), and the highest NBO charge on bridges of designed photosensitizers for enhanced light emitting efficiency. The investigated dyes exhibited more negative values for electron injection, i.e. −0.003 and the highest values of dye regeneration <span><math><mrow><msubsup><mrow><mo>(</mo><mo>Δ</mo><mi>G</mi></mrow><mrow><mtext>regedye</mtext></mrow><mrow><mtext>regen</mtext></mrow></msubsup></mrow><mo>)</mo></math></span> up to 11.717, which unveils innovative and effective injection of electrons toward semiconductor TiO₂. Among all dyes, FZB8 proved best with the novel bridging modification that enables quick charge transfer as exhibited the lowest gap (5.17 eV), lowest excitation energy, better LHE, highest charge on LUMO and more negative electron injection (Δ<span><math><mrow><msup><mrow><mi>G</mi></mrow><mrow><mtext>inject</mtext></mrow></msup></mrow><mo>)</mo><mo>.</mo></math></span> The outcomes of this computational study confirmed that this research established a new benchmark for achieving novel and efficient photosensitizers, thus recommending them for future DSSC applications.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 442-468"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901902","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}

{"title":"Structural, Spectral, Pharmacokinetics Analysis (in-Silico), Drug-Likeness, NCI Analysis (ELF, LOL, IRI & DORI) & Molecular Docking Computations of 2-Hydroxy 2-Phenyl Acetophenone a DFT Approaches","authors":"Mallika S ,&nbsp;Thirughanasambantham N ,&nbsp;Revathi B ,&nbsp;Balachandran V ,&nbsp;Natarajan Elangovan ,&nbsp;Natarajan Arumugam","doi":"10.1080/10406638.2024.2406931","DOIUrl":"10.1080/10406638.2024.2406931","url":null,"abstract":"<div><div>This article describes a comprehensive study of the structure and spectroscopy of 2-hydroxy-2-phenylacetophenone (benzoin) using density functional theory (DFT) with Gaussian 09 software. Geometrical parameters were calculated at the B3LYP/6-31G (d, p) and 6-311++G (d, p) levels and compared to the literature values. An FTIR and FT-Raman spectroscopy was employed to identify vibrational modes and functional groups. Spectra were obtained in the range of 4000–400 cm⁻¹ (FTIR) and 4000–50 cm⁻¹ (Raman) and compared with theoretical predictions. The optical properties of FMOs are intrinsically linked to their respective energy levels. Consequently, the ΔE Homo-Lumo (ΔE) values were analyzed after the FMO orbitals were meticulously mapped out, and molecular electrostatic potential surfaces indicated regions prone to electrophilic attack, notably O13 and O16. UV spectra were simulated using TD-DFT and CPCM models in various solvents. NBO analysis revealed a stabilization energy of 37.67 kcal/mol, mainly attributed to the donor BD (1) C12-C14 to acceptor BD*(1) (C12-O13) contacts, with an occupancy of 1.93337. Topological indicators (ELF, LOL, RDG, IRI, and DORI) revealed intramolecular and intermolecular connections. The molecule shows potential pharmacological properties, adhering to Lipinski&amp;#39;s rule of five, with the lowest binding energy of −6.91 kcal/mol for the 4PES protein. The stability of the target protein was confirmed by the Ramachandran plot.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 343-375"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902520","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}

{"title":"QSAR Modeling, Molecular Docking and ADMET Study of Aryl Fluorosulfate Derivatives as Potential Anti-TB Agents","authors":"Ya-Kun Zhang ,&nbsp;Jian-Bo Tong ,&nbsp;Jia-Le Guo ,&nbsp;Zhi-Peng Qing","doi":"10.1080/10406638.2024.2408461","DOIUrl":"10.1080/10406638.2024.2408461","url":null,"abstract":"<div><div>Tuberculosis (TB), caused by <em>Mycobacterium tuberculosis</em> (Mtb) infection, stands as a global infectious disease presenting substantial public health challenges due to its high incidence and mortality rates. The prolonged use of conventional anti-TB therapies has led to the emergence of severe drug resistance in Mtb, resulting in extended treatment durations, increased costs, poor patient compliance, and reduced cure rates. This phenomenon has posed a significant burden on global TB prevention and control efforts, necessitating a shift in research focus toward the exploration of novel anti-TB drugs. In this context, utilizing QSAR modeling methods, our study systematically investigated the relationship between the chemical structures of 36 aryl fluorosulfate derivatives and their inhibitory activity against Mtb. Robust and predictive Topomer CoMFA and HQSAR models were developed, featuring Topomer CoMFA model parameters: <em>q</em>² = 0.659, <em>r</em>² = 0.969, <em>F</em> = 102.877, <em>N</em> = 6, <em>SEE</em> = 0.138; HQSAR model parameters: <em>q</em>² = 0.705, <em>r</em>² = 0.873, <em>SEE</em> = 0.264, <em>HL</em> = 199, <em>N</em> = 4. Leveraging these models, structural modifications were applied to the compounds using the ZINC15 database, leading to the successful design and screening of three novel compounds with desirable inhibitory activity. Molecular docking and ADMET performance prediction results indicated that these three new compounds exhibit strong binding capabilities and promising pharmaceutical potential. This study provides valuable insights and research directions for the development of aryl fluorosulfate derivatives as potential agents for tuberculosis treatment and as novel drugs.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 423-441"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901947","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}

{"title":"A New Technique Using Multicomponent Reactions of Isatins to Synthesize Pyrroloimidazole Derivatives","authors":"Khatereh Khandan Barani ,&nbsp;Majid Moradian ,&nbsp;Nasrin Karami Hezarcheshmeh ,&nbsp;Farideh Godarzbod","doi":"10.1080/10406638.2024.2411324","DOIUrl":"10.1080/10406638.2024.2411324","url":null,"abstract":"<div><div>A multicomponent technique was utilized to synthesize pyrroloimidazoles, a novel class of compounds, with exceptional efficiency. The reaction involved the combination of oxoindolinylidene malononitrile, ethyl 2-arylamino-4-dioxo-4-arylbutanoates, hydrazonoyl chlorides, ammonium acetate, and ethyl bromopyruvate in an aqueous solution at room temperature. The presence of Ag/Fe₃O₄@MWCNTs MNCs intensified the reaction. This study examines the antioxidant properties of pyrroloimidazoles, in addition to other investigations undertaken within the same study. The manufacture of pyrroloimidazole exhibited several advantageous characteristics, such as rapid reactions, elevated yields of the end product, and straightforward separation of the catalyst and product from the reaction mixture.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 507-523"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901903","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}

{"title":"Molecular Docking Studies of Synthesized Pyridazinone Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs)","authors":"Mohd Yusuf ,&nbsp;Osama Abdulaziz ,&nbsp;Abdulelah Aljuaid ,&nbsp;Mamdouh Allahyani ,&nbsp;Mazen Almehmadi ,&nbsp;Abdullah Yahya Abdullah Alzahrani ,&nbsp;Shivani Verma ,&nbsp;Mohammad Asif","doi":"10.1080/10406638.2024.2407565","DOIUrl":"10.1080/10406638.2024.2407565","url":null,"abstract":"<div><div>Pyridazinone derivatives, 6-aryl-pyridazinone (<strong>2a–f)</strong> and 2-(<em>N</em>-substituted)-6-aryl-pyridazinone (<strong>3a–h</strong>) derivatives were synthesized and assessed for cytotoxicity action using brine shrimp assessment method and <em>in silico</em> molecular studies. <em>In silico</em> molecular study of pyridazine derivatives used as NNRTIs and Doravirine is used as reference drug. The compounds were investigated for docking modes onto probable binding sites with HIV reverse transcriptase. The majority of these demonstrated favorable binding interactive connections with the active receptor domain. The majority of the compounds exhibited a remarkable docked binding affinity score when compared with the reference drugs. Among the synthesized pyridazine derivatives, compounds <strong>3a</strong> and <strong>3c–h</strong> exhibited a good docking score. For the designed compounds, <em>in silico</em> ADME assessment indicated the favorable physicochemical properties to be a suitable drug candidate. The synthesized compounds could serve as a novel alternative in designing safe and effective anti-HIV options with reverse transcriptase inhibitor potential. In the cytotoxicity study, all the compounds were evaluated at dose levels 10, and 20 (μg/mL), and potassium dichromate was used as a reference. Compounds <strong>2c</strong> and <strong>2e</strong> have shown potent lethality through LC₅₀ 2.23 and 3.20 μg respectively. Various compounds, including <strong>2a</strong>, <strong>2b</strong>, <strong>2d</strong>, and <strong>2f</strong> have demonstrated significant cytotoxicity. Their LC50 values are 7.58, 6.76, 8.91, and 4.46 μg, respectively. Additionally, compounds <strong>3b</strong> and <strong>3d</strong> exhibited potent lethality with LC₅₀ values of 4.023 and 4.20 μg. Other compounds, namely <strong>3g, 3f, 3c</strong>, <strong>3h</strong>, <strong>3a</strong>, and <strong>3e</strong>, displayed noteworthy cytotoxicity ability13.91, 12.58, 11.91, 11.76, 10.58, 9.76, and 7.46 μg, respectively having LC₅₀ values. This study supports the use of <em>in silico</em> molecular design and the brine shrimp bioassay as a suitable, reliable, and simple method for assessing the bioactivity of compounds. It provides further evidence for their use in medicine.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 376-389"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902518","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}

{"title":"Molecular Dynamics Simulation of PAHs Generated from Rubber Pyrolysis","authors":"Zhengcheng Wen ,&nbsp;Mingrui Chang ,&nbsp;Jing Guo","doi":"10.1080/10406638.2024.2408460","DOIUrl":"10.1080/10406638.2024.2408460","url":null,"abstract":"<div><div>The rapid expansion of the automotive industry has posed challenges for the waster tire rubber sector. Pyrolysis, as a prominent method for waster rubber treatment, inevitably produces polycyclic aromatic hydrocarbons (PAHs), which serve as precursors to dioxins and exhibit high toxicity. This study utilizes molecular dynamics simulations to investigate the thermal decomposition of rubber macromolecules and the subsequent formation of PAHs. Initially, an overall simulation of the pyrolysis process is conducted to analyze the evolution of pyrolysis products. The pyrolysis of rubber involves sequential decomposition and polymerization, with the evolutionary analysis of the decomposition products with various numbers of carbon atoms used to validate this process. Subsequently, the factors influencing PAH formation are examined and assessed. Temperature elevation enhances rubber pyrolysis, while the maturity of PAH molecules is linked to oxygen levels. The introduction of hydrogen or hydroxyl groups can partially impede PAH generation. This investigation elucidates the mechanisms governing PAH generation during rubber pyrolysis, with the goal of aiding in the effective regulation of PAHs in waster rubber pyrolysis.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 406-422"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902519","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}