Journal of Molecular Structure最新文献

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Synthesis of novel (R)-Carvone-1,2,3-triazole hybrids: Network pharmacology, molecular docking, and dynamics simulation targeting tumor protein markers 新型(R)-香芹酮-1,2,3-三唑混合物的合成:针对肿瘤蛋白标记物的网络药理学、分子对接和动力学模拟
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140489
{"title":"Synthesis of novel (R)-Carvone-1,2,3-triazole hybrids: Network pharmacology, molecular docking, and dynamics simulation targeting tumor protein markers","authors":"","doi":"10.1016/j.molstruc.2024.140489","DOIUrl":"10.1016/j.molstruc.2024.140489","url":null,"abstract":"<div><div>Cancer poses a global health crisis with increasing incidence and mortality rates, urging the development of novel anti-cancer therapies. 1,2,3-triazoles, recognized for their diverse biological activities, offer promising avenues for drug discovery targeting critical proteins associated with various cancer types. In this study, various derivatives of 1,2,3-triazoles were synthesized and their anti-cancer potential was tested under both <em>in-silico</em> and <em>in-vitro</em> conditions. The synthesized derivatives <strong>9a-h</strong> show IC<sub>50</sub> values in the range of 25–100 µM against various cancer cell lines. Incorporating the 4-nitro-phenyl group at the N1 position of the triazole nucleus <strong>9d</strong> resulted in increased activity compared to other synthesized 1,2,3-triazoles against HT-1080 and MCF-7. A network pharmacology study was conducted to predict the breast cancer targets of the synthesized regioisomers. The results indicate that the proteins SRC, MYC, and HSP90AA1 are most likely the breast cancer targets of the synthesized compounds. To study the binding effect of synthesized compounds on the selected targets, a molecular docking study was conducted and it revealed that both synthesized compounds have good binding affinity towards SRC (&lt; -7.0 kcal/mol). Also, the synthesized compounds showed no violations at any of the drug-likeness filters during the ADME study. Finally, molecular dynamics simulation was carried out to determine the stability of interaction between the protein and ligand for a 200 ns duration. The SRC complexed with compound <strong>9d</strong> showed more stability during MD simulation with few interactions being maintained throughout the simulation time. Therefore, compound <strong>9d</strong> could be a promising drug candidate for cancer chemotherapy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Sustainable furfural bis-thymol based benzoxazines: Superhydrophobic, aggregation induced emission and corrosion resistant properties 可持续糠醛双硫醇基苯并噁嗪:超疏水、聚集诱导发射和耐腐蚀特性
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140495
{"title":"Sustainable furfural bis-thymol based benzoxazines: Superhydrophobic, aggregation induced emission and corrosion resistant properties","authors":"","doi":"10.1016/j.molstruc.2024.140495","DOIUrl":"10.1016/j.molstruc.2024.140495","url":null,"abstract":"<div><div>Sustainable bis-thymol based benzoxazines have been synthesized using furfural bis-thymol (FBT) and paraformaldehyde separately with five different fluorine substituted amines through Mannich condensation process. The molecular structure of the obtained benzoxazines has been verified using spectroscopic analyses. The curing temperature of the synthesized benzoxazines are ranged between 241 °C and 277 °C. Among the synthesized polybenzoxazines, poly(FBT-pfa) exhibits the highest thermal stability of 52 % char yield. All the polybenzoxazines exhibit the value of LOI above the threshold limit of 26 which infers the self-extinguishing property of the polymer. Poly(FBT-pfsa) showed the highest value of water contact angle of 151°, which ascertains that the increased fluorine content contributes to the superhydrophobic nature. Results from hydrophobic durability studies with poly(FBT-pfsa) using coated cotton fabric under acidic and basic conditions indicate its suitability for hydrophobic applications. The corrosion protection ability of polybenzoxazines towards mild steel surfaces was studied and the results obtained suggest that these polybenzoxazines can be used as an excellent coating material. UV–Visible and fluorescence spectroscopic analyses infer that these benzoxazines exhibit aggregation induced emission (AIE) characteristics. Data from different studies suggest that these materials can be conveniently utilized in the form of optical, superhydrophobic and corrosion-resistant coatings.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Structural evolution and magnetic, optical, and optoelectronic properties changes in annealed Co0.5Sr0.5Fe2O4 nanoparticles: A comprehensive study 退火 Co0.5Sr0.5Fe2O4 纳米粒子的结构演变及磁学、光学和光电特性变化:综合研究
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140485
{"title":"Structural evolution and magnetic, optical, and optoelectronic properties changes in annealed Co0.5Sr0.5Fe2O4 nanoparticles: A comprehensive study","authors":"","doi":"10.1016/j.molstruc.2024.140485","DOIUrl":"10.1016/j.molstruc.2024.140485","url":null,"abstract":"<div><div>A sample of Co<sub>0.5</sub>Sr<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub> nanoparticles was synthesized by the coprecipitation technique to explore the effect of annealing on the structure and some physical properties of the produced material. The coprecipitated sample consists of an orthorhombic strontium carbonate phase and the required cubic Co<sub>0.5</sub>Sr<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>. Annealing at elevated temperatures (900 °C) leads to the formation of cubic and hexagonal phases. This crystal structure was confirmed by X-ray diffraction analysis (XRD). The accuracy of the cation distribution of the cubic phase determined from the Rietveld analysis of XRD patterns is demonstrated by matching the experimental and theoretical lattice constants. There are several noticeable changes in aspects as the annealing temperature goes up. The transmission electron microscopy (TEM) images indicated that heating substantially affects the growth and densification of the smaller nanoparticles. There is a drop in the longitudinal and transverse wave velocities, bulk, rigidity, Young's moduli, Poisson ratio (σ), and Debye temperature (<em>θ<sub>D</sub></em>) with annealing and grain growth. The saturation magnetization and coercive field are enhanced with annealing. The particle size distribution calculated from TEM is confirmed and supported by the switching field distribution. The indirect optical bandgap energy (<em>E<sub>g</sub></em>) decreased with annealing. The present study concentrated on the thermal treatment impacts on various optical parameters, such as the refractive index and extinction coefficient. The optoelectrical parameters, such as the dielectric constant, dielectric loss, and optical and electrical conductivity, were extensively investigated, giving valuable insights, and their results were interpreted. These findings suggest potential applications in magnetic storage, sensors, and optoelectronics fields.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 of dinuclear and trinuclear Ni(Ⅱ) complexes based on double-armed Salamo-type ligand containing N2O2 donors: Crystal structures, theoretical calculations, and catalytic oxidase activity 基于含有 N2O2 给体的双臂萨拉莫型配体的双核和三核 Ni(Ⅱ)配合物的合成:晶体结构、理论计算和催化氧化酶活性
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140402
{"title":"Synthesis of dinuclear and trinuclear Ni(Ⅱ) complexes based on double-armed Salamo-type ligand containing N2O2 donors: Crystal structures, theoretical calculations, and catalytic oxidase activity","authors":"","doi":"10.1016/j.molstruc.2024.140402","DOIUrl":"10.1016/j.molstruc.2024.140402","url":null,"abstract":"<div><div>Two polynuclear Ni(II) complexes, [Ni<sub>2</sub>(L)(C<sub>5</sub>H<sub>5</sub> N)<sub>2</sub>]⋅CH<sub>2</sub>Cl<sub>2</sub> (1) and [Ni<sub>3</sub>(L)(<em>μ</em><sub>1,3</sub><sub><img></sub>OAc)<sub>2</sub>] (2), were synthesized through the reaction of a double-armed salamo-type ligand H<sub>4</sub> L with Ni(NO<sub>3</sub>)<sub>2</sub>·6H<sub>2</sub>O (using pyridine as an auxiliary ligand) and Ni(OAc)<sub>2</sub>·4H<sub>2</sub>O, respectively. Both complexes were characterized by X-ray crystallography, PXRD, and a range of spectroscopic techniques. Crystal structure analysis revealed that complex <strong>1</strong> has a dinuclear linear structure with coordinated pyridine, while complex <strong>2</strong> exhibits a trinuclear structure with central symmetry, where two phenoxides and two acetates bridge one of the units. The acetate bridges adopt the <em>μ</em><sub>2</sub><em>-η</em><sup>1</sup><em>: η</em><sup>1</sup> coordination mode. Theoretical calculations, including molecular electrostatic potentials (MEPs) and density functional theory (DFT), were employed to predict reaction sites and assess the overall reactivity of the complexes. Both complexes <strong>1</strong> and <strong>2</strong> demonstrated catalytic activity, oxidizing 3,5-Ditert‑butyl catechol (3,5-DTBC) to the corresponding o-quinone (3,5-DTBQ), as monitored by UV-visible spectroscopy under ambient, aerobic conditions. Kinetic analysis using the Michaelis-Menten equation indicated turnover numbers (K<sub>cat</sub>) of 599 h⁻¹ and 443 h⁻¹ for complexes <strong>1</strong> and <strong>2,</strong> respectively. The mechanistic pathway of the catalytic reaction was further elucidated through ESI-mass spectrometry and cyclic voltammetry.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
A dual emission ratiometric fluorescent probe constructed based on MOF-embedded dye for sequential detection of Al3+ and PPA 基于嵌入式 MOF 染料构建的双发射比率荧光探针,用于顺序检测 Al3+ 和 PPA
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140494
{"title":"A dual emission ratiometric fluorescent probe constructed based on MOF-embedded dye for sequential detection of Al3+ and PPA","authors":"","doi":"10.1016/j.molstruc.2024.140494","DOIUrl":"10.1016/j.molstruc.2024.140494","url":null,"abstract":"<div><div>The ratiometric fluorescence probe has a self-calibration system that greatly reduces interference from the external environment, it has high sensitivity and accuracy in qualitative and quantitative experiments. In this work, a novel ratio fluorescence probe (<strong>RhB@1</strong>) was constructed by enclosing Rhodamine B (RhB) in the channel of [Cd<sub>2</sub>(H<sub>2</sub>L)<sub>2</sub>(1,4-bib)<sub>2</sub>]•DMA (H<sub>2</sub>L=2-hydroxyterephthalic acid, 1,4-bib=1, 4-bis (imidazol-1-ylmethyl) benzene). The probe can display dual emission characteristics under a single excitation. Al<sup>3+</sup> ion was detected by <strong>RhB@1</strong>. The results showed that the fluorescence of <strong>1</strong> in <strong>RhB@1</strong> was increased, the fluorescence of RhB is unchanged, and limit of detection (LOD) of Al<sup>3+</sup> is as low as 20 .9nM. Interestingly, when PPA (phenylpyruvic acid) is added to the mixture of <strong>RhB@1</strong> and Al<sup>3+</sup>, PPA competes with <strong>RhB@1</strong> for Al<sup>3+</sup> result in achieving continuous ratio sensing of Al<sup>3+</sup> and PPA, and LOD of PPA is 3 .21nM. More importantly, the response of <strong>RhB@1</strong> to Al<sup>3+</sup> in tap water and PPA in artificial urine was quantitatively determined by label recovery method. The results showed that the recovery rate were 97.706 %–99.060 % (Al<sup>3+</sup>) and 94.732 %–98.100 % (PPA). In addition, we prepared a portable test paper modified with carboxymethyl cellulose. This test paper has obvious color change when detecting Al<sup>3+</sup> under ultraviolet light, which is easy to detect Al<sup>3+</sup> by naked eye.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
PH regulated two Zn(II) viologen-derived photochromic functional complexes PH 调节两种锌(II)紫精衍生光致变色功能配合物
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140484
{"title":"PH regulated two Zn(II) viologen-derived photochromic functional complexes","authors":"","doi":"10.1016/j.molstruc.2024.140484","DOIUrl":"10.1016/j.molstruc.2024.140484","url":null,"abstract":"<div><div>By adjusting pH, two zero-dimensional (0D) Zn(II)-based functional complexes, namely, [Zn(CEbpy)(TPDC)(H<sub>2</sub>O)<sub>4</sub>]·3H<sub>2</sub>O (1) and (CEbpy)<sub>2</sub>·[Zn(H<sub>2</sub>O)<sub>6</sub>](TPDC)·3H<sub>2</sub>O (2) have been successfully constructed from thiophene-2,5-dicarboxylic acid (H<sub>2</sub>TPDC) and 1-carboxyethyl-4,4′-bipyridine (CEbpy). Both 1 and 2 display electron transfer (ET)-mediated photochromic behaviors with different photoresponsive rates. Furthermore, the solid-state photo-controlled luminescence of two compounds is also examined at ambient temperature. Appealingly, upon UV illumination, compound 1 possesses potential as an inkless and erasable printing medium. These results provide potential avenues for rational design and synthesis of functional materials that can be used in photochromic devices by modulating pH.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights 作为强抗氧化剂衍生物的曲酸槲皮素类似物:理论见解
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140480
{"title":"Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights","authors":"","doi":"10.1016/j.molstruc.2024.140480","DOIUrl":"10.1016/j.molstruc.2024.140480","url":null,"abstract":"<div><div>Kojic acid is a natural product produced by many fungal species and has a wide range of applications. The chelating and antioxidant capacity are associated with their chemical and biological properties. In this study, some molecular modifications were proposed and substituted and hydroxylated phenyl moieties were introduced in the basic structure of kojic acid. The antioxidant capacities were calculated by DFT/B3LYP/6-311++G(2d,2p). Different antioxidant mechanisms were considered such as frontier molecular orbitals (HOMO, LUMO, and GAP), electron (IP, SET, and SPLET), or hydrogen transfers (BDE<sub>OH</sub> and HAT) on gas phase and PCM methods. The phenyl increases the antioxidant capacity, especially when an electron donating group (EDG) is found at the <em>para</em> position of the phenyl ring when compared to electron withdrawing groups (EWGs), for all studied mechanisms. The chemical stability agrees with spin density contributions for their cationic free radicals and semiquinones. A structural similarity between hydroxylated derivatives of kojic acid and quercetin was observed on gas phase and water. The lower BDE<sub>OH</sub> values ​​at the phenol positions are more important for the antioxidant capacity than at the enol position. Phenolic semiquinones are more stables than enolic ones. The chemical stability depends on the number of resonance structures and the positions where the unpaired electron can be found with the highest contributions. In conclusion, phenyl substitution is a valuable molecular modification for the increase on antioxidant capacity of kojic acid. Quercetin analogues of kojic acid were proposed as strong antioxidant derivatives.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Novel cyanide-containing porphyrins: Unleashing in vitro photodynamic therapy potential 新型含氰卟啉:释放体外光动力疗法的潜力
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-23 DOI: 10.1016/j.molstruc.2024.140487
{"title":"Novel cyanide-containing porphyrins: Unleashing in vitro photodynamic therapy potential","authors":"","doi":"10.1016/j.molstruc.2024.140487","DOIUrl":"10.1016/j.molstruc.2024.140487","url":null,"abstract":"<div><div>Porphyrins, a class of four-pyrrole nitrogen heterocyclic compounds, have been used in photodynamic cancer therapy. In this study, three distinct pyridine cationic porphyrin photosensitizers were synthesized, each possessing unique side chains containing cyanide groups (H<sub>2</sub>-P1∼H<sub>2</sub>-P3). These photosensitizers were prepared using innovative synthetic methods. Subsequently, their theoretical photophysical properties were investigated using density functional theory (DFT). Notably, this research revealed that H<sub>2</sub>-P2 exhibits the smallest band gap (2.3548 eV) and the lowest energy gap (ΔE<sub>ST</sub> = 0.67 eV). Simultaneously, it was confirmed that these three photosensitizers could indeed produce singlet oxygen under illumination using DPBF as a singlet oxygen probe. Additionally, TPP was uesed as a reference to calculate the singlet oxygen yield for all three compounds, with H<sub>2</sub>-P2 demonstrating the highest yield (Φ<sub>Δ</sub> = 0.74). The experimental results aligned with the theoretical predictions. The phototoxicity and dark toxicity of the three photosensitizers were further evaluated using the MTT test. Remarkably, H<sub>2</sub>-P2 exhibited the highest phototoxicity toward HepG2 cancer cells (IC<sub>50</sub>=41.8 nM), while the lowest dark toxicity toward HUVEC cells (IC<sub>50</sub>&gt;10 μM). These findings were supported by additional experiments involving cell staining and measurement of reactive oxygen species.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Cerium-infused tungstate nanocrystals: Illuminating the future of solid-state lighting 注入铈的钨酸盐纳米晶体:照亮固态照明的未来
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-22 DOI: 10.1016/j.molstruc.2024.140463
{"title":"Cerium-infused tungstate nanocrystals: Illuminating the future of solid-state lighting","authors":"","doi":"10.1016/j.molstruc.2024.140463","DOIUrl":"10.1016/j.molstruc.2024.140463","url":null,"abstract":"<div><div>Rare earth based luminescent materials have emerged as a focal point of the scientific investigation owing to their remarkable optical behaviour and potential applications. An effort has been made to develop a series of Ce<sup>3+</sup> doped CaWO<sub>4</sub> nano-phosphors using an ethylene-glycol assisted reflux route. The detailed structural and morphological properties have been examined through various analytical techniques. The +3-oxidation state of the activator ion Ce has been verified through the XPS study. The change in optical band gap due to the substitution is well discussed using diffuse reflectance spectroscopy. In Photoluminescence study, a broad emission centred at 465 nm is observed due to the <sup>5</sup>D<sub>3/2</sub>→<sup>2</sup>F<sub>J</sub> transitions (<em>J</em> = 7/2 and 5/2) and a significant enhancement in the emission peak is obtained for the optimized phosphor. Concentration quenching phenomenon, observed after 3 mol% of Ce<sup>3+</sup> is mainly mediated by the electric multipole-multipole type interaction. The CIE diagram indicates the tuning of emission colour from blue to white region and the emission near white region for the optimized phosphor is further authenticated by its low colour purity value (43 %). The effective tunability of photo-physical properties and colorimetric parameters suggest the applicability of the optimized nano-phosphor in solid state lighting especially for outdoor illumination.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Inflated electronic and optical assessment of gC3N4/ZnO nanocomposite as a potential emissive layer material for OLED application 将 gC3N4/ZnO 纳米复合材料作为 OLED 应用的潜在发射层材料进行膨胀电子和光学评估
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-10-22 DOI: 10.1016/j.molstruc.2024.140471
{"title":"Inflated electronic and optical assessment of gC3N4/ZnO nanocomposite as a potential emissive layer material for OLED application","authors":"","doi":"10.1016/j.molstruc.2024.140471","DOIUrl":"10.1016/j.molstruc.2024.140471","url":null,"abstract":"<div><div>Organo-inorganic nanocomposite materials have been proven to be novel hybrid materials with inflated electronic and optical performance that can be tailored with the judicious selection of the building units or their combinations. Here, hydrothermal, thermal polycondensation, and ultrasonication techniques were used to synthesize pure ZnO, gC<sub>3</sub>N<sub>4</sub>, and gC<sub>3</sub>N<sub>4</sub>/ZnO with varying weights % such as 10 %, 15 %, 20 %, and 25 % of ZnO inorganic filler elements in gC<sub>3</sub>N<sub>4</sub> matrix. The crystalline phase (hexagonal wurtzite) and crystallite size (10.0 nm, 17.6 nm, and 15.90 nm) of the synthesized materials were examined by X-ray diffractometer. The FESEM and HRTEM characterizations revealed the sheet-like gC<sub>3</sub>N<sub>4</sub> and spherical-type ZnO nanoparticle-like microstructures of the samples. The present functional groups, corresponding vibrational frequency, chemical states, and binding energy were investigated using FTIR and XPS spectroscopic methods. Optical parameters such as optical band gap energy (E<sub>g</sub> = 3.24 eV), Urbach energy (E<sub>u</sub> = 0.41 eV), refractive index (<em>n</em> = 1.99), emission quantum yield (∼ 69.03 %), and color purity of the nanocomposites were examined using UV visible and photoluminescence spectroscopic techniques. IV and Hall measurements techniques were used to determine the semiconducting parameters of the optimized sample, such as conductivity (∼62.90×10<sup>−5</sup> S/cm), carrier mobility (∼ 44.1 cm<sup>2</sup>/Volt. Sce), carrier concentrations (∼1.825×10<sup>14</sup> cm<sup>−3</sup>), and sheet resistance (∼1.062×10<sup>3</sup> Ω/cm<sup>2</sup>). Due to their excellent optical and electrical behavior, the nanocomposite materials were found to be fairly suitable as a potential emissive layer material for OLED applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554099","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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