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Supported g-C3N4/WO3 mixed layers for photocatalytic water remediation 用于光催化水处理的支撑 g-C3N4/WO3 混合层
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-10-01 DOI: 10.1007/s11696-024-03706-w
Libor Brabec, Eliska Mikyskova, Olha Zin, Barbora Walderova, Radek Zouzelka, Jiri Rathousky, Marco Weers, Arne Schechterle, Michael Wark

g-C3N4 layers with good mechanical properties, including their cohesion and adhesion to stainless-steel supports, were prepared by the quantitative electrophoretic co-deposition of g-C3N4 and WO3 nanocrystals. It was carried out in a mixture of organic solvents by applying a voltage of 750 V. The typical layer area density was 0.64 mg cm–2. The photocatalytic degradation of 4-chlorophenol under blue-light irradiation showed that the performance of stable composite layers containing 25–50 wt.% of WO3 was only slightly weaker than that of unstable pristine g-C3N4 ones. The high photocatalytic performance was due to g-C3N4, while WO3 contributed to a good mechanical resistance of layers in stirred water. Finally, the composite layers exhibited a very high 4-chlorophenol mineralization of 75% in 24 h, even higher than the corresponding suspensions. Owing to their stability in water and performance, the developed layers are suitable for applications in environmental technologies.

Graphic Abstract

通过 g-C3N4 和 WO3 纳米晶体的定量电泳共沉积,制备出了具有良好机械性能(包括内聚力和对不锈钢支架的附着力)的 g-C3N4 层。典型层面积密度为 0.64 mg cm-2。在蓝光照射下对 4-氯苯酚的光催化降解表明,含有 25-50 wt.% WO3 的稳定复合层的性能仅略低于不稳定的纯 g-C3N4 层。g-C3N4 具有较高的光催化性能,而 WO3 则使复合层在搅拌水中具有良好的机械阻力。最后,复合层在 24 小时内的 4-氯苯酚矿化度高达 75%,甚至高于相应的悬浮液。由于其在水中的稳定性和性能,所开发的层适用于环境技术应用。
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引用次数: 0
Corrosion mitigation potential of N-(2-(2-pentadecyl-2,5-dihydro-1H-imidazol-1-yl)ethyl)palmitamide palmitate on Q235 steel in sulfuric acid: experimental and theoretical analysis N-(2-(2-十五烷基-2,5-二氢-1H-咪唑-1-基)乙基)棕榈酰胺棕榈酸酯对 Q235 钢在硫酸中的腐蚀缓解潜力:实验和理论分析
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-10-01 DOI: 10.1007/s11696-024-03712-y
Kashif Rahmani Ansari, Ambrish Singh, Ismat H. Ali, Yuanhua Lin, Aeshah H. Alamri, Hala M. Abo-Dief

This work investigates the use of N-(2-(2-pentadecyl-2,5-dihydro-1H-imidazol-1-yl)ethyl)palmitamide palmitate (PIP) in 1 M H2SO4 solution as an anti-corrosive agent for Q235 steel. By using a range of methods including electrochemical tests, weight loss, scanning electron microscopy, atomic force microscopy, contact angler, and X-ray photoelectron spectroscopy were used for the analysis of PIP inhibition potential. The extract molecules formed an adherent and homogenous protective film on the MS surface. When the PIP concentration increased, a stronger inhibition effect against corrosive attack was obtained. The highest obtained inhibition efficiency is 97.65% at 100 mg/L PIP alone and 98.04% at 25 mg/L (PIP) + 0.5 mM potassium iodide. Polarization measurements showed the mixed type inhibitive nature of the PIP with cathodic dominancy. The various kinetic and thermodynamic parameters of metal dissolution and PIP adsorption processes were evaluated from the weight loss methods in order to elaborate the adsorption mechanism. Adsorption of inhibitor obeyed Langmuir adsorption isotherm. Furthermore, an active relationship involving PIP and the Q235 steel surface was highlighted by computational studies, such as density functional theory and molecular dynamics simulation that are demonstrating outstanding mitigation properties.

本研究探讨了在 1 M H2SO4 溶液中使用 N-(2-(2-十五烷基-2,5-二氢-1H-咪唑-1-基)乙基)棕榈酰胺棕榈酸酯(PIP)作为 Q235 钢的抗腐蚀剂。采用电化学测试、失重、扫描电子显微镜、原子力显微镜、接触角器和 X 射线光电子能谱等一系列方法分析了 PIP 的抑制潜力。提取物分子在质谱表面形成了一层附着的均匀保护膜。当 PIP 浓度增加时,对腐蚀性侵蚀的抑制作用更强。单独使用 100 毫克/升 PIP 时,最高抑制效率为 97.65%;使用 25 毫克/升(PIP)+ 0.5 毫摩尔碘化钾时,最高抑制效率为 98.04%。极化测量结果表明,PIP 具有阴极占优势的混合型抑制性质。通过失重法评估了金属溶解和 PIP 吸附过程的各种动力学和热力学参数,以阐明吸附机理。抑制剂的吸附符合 Langmuir 吸附等温线。此外,通过计算研究,如密度泛函理论和分子动力学模拟,突出了 PIP 与 Q235 钢表面之间的活性关系,显示出出色的缓和特性。
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引用次数: 0
Sensitive and selective fluorescent on/off switch for detection of Fe (III) ion in human urine using luminol-functionalized graphene quantum dots 利用发光酚功能化石墨烯量子点检测人体尿液中铁(III)离子的灵敏和选择性荧光开关
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-30 DOI: 10.1007/s11696-024-03705-x
Noura H. Harran, Bassam F. Alfarhani

A fluorescent switch based on graphene quantum dots (GQDs) has been synthesized and modified using luminol to detect Fe (III) in human urine selectively. The pyrolysis of anhydrous citric acids produced GQDs abundant in amino groups. The luminol modification shows distinct optical characteristics, improving the fluorescence intensity by approximately 6.41 times compared to GQD alone. The probe employs static quenching to initiate the fluorescence response by utilizing the interaction between Fe (III) and luminol-GQDs, resulting in the suppression of fluorescence. The probe is capable of detecting Fe (III) in both a pure aqueous solution and synthetic urine. Furthermore, it is also able to detect Fe (III) in human urine. The concentration of Fe (III) required to quench the fluorescence intensity of luminol-GQDs exhibits a strong linear relationship. A good linear relationship was obtained for Fe (III) concentrations ranging from 50 to 400 μM. Notably, this sensitivity surpasses that of earlier studies. The detection limit of Fe (III) using luminol-GQDs is approximately 1.5 μM. The real sample detection was conducted using a human urine sample, and satisfactory recoveries of approximately 94.57% were achieved.

我们合成了一种基于石墨烯量子点(GQDs)的荧光开关,并利用发光酚对其进行了修饰,以选择性地检测人体尿液中的铁(III)。无水柠檬酸热解产生了富含氨基的 GQDs。与单独的 GQD 相比,荧光强度提高了约 6.41 倍。该探针采用静态淬火技术,利用铁(III)与发光酚-GQDs 之间的相互作用启动荧光响应,从而抑制荧光。该探针能够检测纯水溶液和合成尿液中的铁(III)。此外,它还能检测人体尿液中的铁(III)。淬灭 luminol-GQDs 荧光强度所需的铁(III)浓度呈现出很强的线性关系。铁(III)浓度在 50 到 400 μM 之间时,线性关系良好。值得注意的是,这一灵敏度超过了之前的研究。使用 luminol-GQDs 对铁(III)的检测限约为 1.5 μM。利用人体尿液样本进行了实际样品检测,回收率约为 94.57%,令人满意。
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引用次数: 0
Computational insights into the electronic structure and adsorption properties of CN, CNCl, and NO2 on metal (Na, Zn, and Al,) doped fullerene surfaces 通过计算深入了解掺杂金属(Na、Zn 和 Al)的富勒烯表面上的 CN、CNCl 和 NO2 的电子结构和吸附特性
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-30 DOI: 10.1007/s11696-024-03711-z
Fredrick C. Asogwa, Cynthia C. Igwe, Henry O. Edet, Alexander I. Ikeuba, Anna Imojara, Godwin O. Igomah, Diana O. Odey

The hazards of pollution are highlighted by gas exposure, and creating effective adsorbents is essential for maintaining clean air, the environment, and human health. In our study, employing the DFT/M062x/def2svp level of theory, the potentials of metal-doped (Na, Zn, and Al) fullerene surfaces as efficient adsorbents for CN, CNCl, and NO2 gases were evaluated. Investigation revealed that the introduction of metal dopants has visible impacts on the structural and electronic properties of fullerene surfaces. Specifically, a slight increase in the bond length of C–C bonds, with protruded bonds forming between the doped atoms and carbon atoms, was observed. The obtained energy gap (Eg) demonstrated a consistent reduction across the doped surfaces, indicative of heightened sensitivity toward the gas analytes. C59Al exhibited a higher Eg (3.876 eV), while C59Zn displayed a lower value (3.103 eV) compared to C59Na. Topology analysis using the quantum theory of atoms in molecules (QTAIM) predicted non-covalent interactions between gas analytes and metal-doped fullerene surfaces, a finding that was further substantiated by the analysis of non-covalent interactions. Focusing on CN gas adsorption, distinct behaviors emerged, where C59Na exhibited strong adsorption (Eads = −2.67 eV), surpassing C59Al (−1.82 eV) and C59Zn (−0.64 eV). A similar trend was observed for CNCl and NO2 gas adsorption, with C59Na consistently showing higher adsorption energies. This alignment was corroborated by frontier molecular orbital (FMO) and natural bond orbital (NBO) analyses. The results for dipole moment and recovery time emulated those of adsorption energy, emphasizing the stability and uniformity in adsorbed states. This collective evidence highlights the potential of doped surfaces to effectively adsorb specific gas molecules, offering insights into their applicability in gas sensing and environmental remediation.

污染的危害突出表现在气体暴露上,而创造有效的吸附剂对于保持空气清新、环境和人类健康至关重要。在我们的研究中,采用 DFT/M062x/def2svp 理论水平,评估了掺杂金属(Na、Zn 和 Al)的富勒烯表面作为 CN、CNCl 和 NO2 气体高效吸附剂的潜力。研究发现,引入金属掺杂剂对富勒烯表面的结构和电子特性有明显的影响。具体来说,C-C 键的键长略有增加,掺杂原子和碳原子之间形成了突出的键。所获得的能隙(Eg)在所有掺杂表面上都显示出一致的降低,表明对气体分析物的灵敏度有所提高。与 C59Na 相比,C59Al 的能隙(3.876 eV)更高,而 C59Zn 的能隙(3.103 eV)更低。利用分子中原子量子理论(QTAIM)进行的拓扑分析预测了气体分析物与掺杂金属的富勒烯表面之间的非共价相互作用,这一发现通过对非共价相互作用的分析得到了进一步证实。以 CN 气体吸附为重点,发现了不同的吸附行为,其中 C59Na 表现出很强的吸附性(Eads = -2.67 eV),超过了 C59Al(-1.82 eV)和 C59Zn(-0.64 eV)。在 CNCl 和 NO2 气体吸附方面也观察到类似的趋势,C59Na 始终显示出较高的吸附能。前沿分子轨道(FMO)和天然键轨道(NBO)分析证实了这种排列。偶极矩和恢复时间的结果与吸附能的结果一致,强调了吸附状态的稳定性和一致性。这些综合证据凸显了掺杂表面有效吸附特定气体分子的潜力,为其在气体传感和环境修复方面的应用提供了启示。
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引用次数: 0
A study on combustion behaviour and reaction kinetics mechanism of some Egean region Turkish lignites 土耳其爱琴海地区一些褐煤的燃烧行为和反应动力学机制研究
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-28 DOI: 10.1007/s11696-024-03717-7
Dilan Köksal Öztürk, Menderes Levent, Kadir Gündoğan

The presented paper is focused on the analysis of combustion behaviour and solid-state kinetic data of oxidation reactions of Soma-Manisa and Gediz-Kütahya lignite. Oxidation process was carried out with NI-TGA and tube furnace. The samples are heated up at temperature range from 25 to 1100 °C under multiple constant heating rates 10 °C/min, 15 °C/min, 20 °C/min and 30 °C/min in nitrogen atmosphere. Combustion characterizations of coal samples are studied by X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR). Kinetic data analysis is based on model-free approaches by Kissinger-Akashiro-Sunose (KAS) and Ozawa-Flynn-Wall (OFW) with the helping of data during experimental study. The estimated kinetic constants are compared with experimental results. Oxidation parameters such as weight loss rate, burn-out temperature and reactivity of coal samples are calculated. Maximum weight loss rates are estimated at 0.54%/min Soma-Manisa lignite and 0.51%/min and Gediz-Kütahya lignite at 30 °C/min heating rate. Activation energies of coal samples are exhibited in the range 37.6—63.7 kJ/mol and 41.5–74.5 kJ/mol using OFW and KAS methods, respectively.

本文主要分析了索玛-马尼萨(Soma-Manisa)和格迪兹-库塔希亚(Gediz-Kütahya)褐煤氧化反应的燃烧行为和固态动力学数据。氧化过程使用 NI-TGA 和管式炉进行。样品在氮气环境中以 10 °C/min, 15 °C/min, 20 °C/min 和 30 °C/min 的多个恒定加热速率在 25 至 1100 °C 的温度范围内加热。通过 X 射线衍射(XRD)和傅立叶变换红外光谱(FTIR)研究煤样的燃烧特性。动力学数据分析基于 Kissinger-Akashiro-Sunose (KAS) 和 Ozawa-Flynn-Wall (OFW) 的无模型方法,并在实验研究数据的帮助下进行。估算出的动力学常数与实验结果进行了比较。计算了煤样的氧化参数,如失重率、烧尽温度和反应性。最大失重率估计为 0.54%/min Soma-Manisa 褐煤和 0.51%/min Gediz-Kütahya 褐煤,加热速度为 30 °C/分钟。使用 OFW 和 KAS 方法,煤样的活化能分别为 37.6-63.7 kJ/mol 和 41.5-74.5 kJ/mol。
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引用次数: 0
Smartphone-based pH titration for liquid food applications 基于智能手机的液态食品 pH 滴定仪
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-28 DOI: 10.1007/s11696-024-03715-9
Yuhui Xiao, Yaqiu Huang, Junhong Qiu, Honghao Cai, Hui Ni

The pH detection helps control food quality, prevent spoilage, determine storage methods, and monitor additive levels. In the previous studies, colorimetric pH detection involved manual capture of target regions and classification of acid–base categories, leading to time-consuming processes. Additionally, some researchers relied solely on R*G*B* or H*S*V* to build regression models, potentially limiting their generalizability and robustness. To address the limitations, this study proposed a colorimetric method that combines pH paper, smartphone, computer vision, and machine learning for fast and precise pH detection. Advantages of the computer vision model YOLOv5 include its ability to quickly capture the target region of the pH paper and automatically categorize it as either acidic or basic. Subsequently, recursive feature elimination was applied to filter out irrelevant features from the R*G*B*, H*S*V*, L*a*b*, Gray, XR, XG, and XB. Finally, the support vector regression was used to develop the regression model for pH value prediction. YOLOv5 demonstrated exceptional performance with mean average precision of 0.995, classification accuracy of 100%, and detection time of 4.9 ms. The pH prediction model achieved a mean absolute error (MAE) of 0.023 for acidity and 0.061 for alkalinity, signifying a notable advancement compared to the MAE range of 0.03–0.46 observed in the previous studies. The proposed approach shows potential in improving the dependability and effectiveness of pH detection, specifically in resource-constrained scenarios.

Graphical abstract

pH 值检测有助于控制食品质量、防止变质、确定储存方法和监控添加剂水平。在以往的研究中,比色法 pH 值检测需要人工捕捉目标区域并对酸碱类别进行分类,耗费大量时间。此外,一些研究人员仅仅依靠 R*G*B* 或 H*S*V* 来建立回归模型,这可能会限制其通用性和稳健性。针对上述局限性,本研究提出了一种结合 pH 纸、智能手机、计算机视觉和机器学习的比色法,以实现快速、精确的 pH 检测。计算机视觉模型 YOLOv5 的优点包括能够快速捕捉 pH 纸上的目标区域,并自动将其分为酸性或碱性。随后,采用递归特征消除法过滤掉 R*G*B*、H*S*V*、L*a*b*、Gray、XR、XG 和 XB 中的无关特征。最后,使用支持向量回归法建立 pH 值预测回归模型。YOLOv5 的平均精度为 0.995,分类准确率为 100%,检测时间为 4.9 毫秒,表现出卓越的性能。酸碱度预测模型的平均绝对误差(MAE)为 0.023(酸度)和 0.061(碱度),与之前研究中观察到的 0.03-0.46 的 MAE 范围相比有了显著提高。所提出的方法在提高 pH 值检测的可靠性和有效性方面显示出潜力,特别是在资源有限的情况下。 图表摘要
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引用次数: 0
Designing of halogenated and traditional donor–acceptors composites for high-performance nonlinear optical applications 设计用于高性能非线性光学应用的卤代和传统供体-受体复合材料
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-28 DOI: 10.1007/s11696-024-03710-0
Fatima Sarwar, Shahzad Ahmed Saeed, Randa A. Althobiti, Shabbir Muhammad, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, H. Algarni, Aijaz Rasool Chaudhry

Materials having nonlinear optical (NLO) properties have shown hi-tech uses in a variety of modern fields including telecommunications, solid-state physics, laser optics and more recently in quantum computing. The current study offers a comprehensive computational analysis of the chalcone compounds designed through halogens and traditional acceptors. The molecular structure and electronic properties of parent compound (E)-1-(4-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one (C1) were quantum chemically simulated and found in good agreement with experimentally reported results. The new chalcone compounds C2C8 were also proposed by substituting chlorine with acceptors (F, Br, CH3, CF3, COOH, CN and NO2) into a benzene ring with fixed donor (aniline) and a π-bridge (acrolein). DFT and TD-DFT calculations were employed to shed light on charge transfer properties, promising structures, density of states plots and NLO characteristics. The substitution with acceptors effectively modified the structures with halogens and nonhalogen groups, resulting in improved NLO characteristics. A striking NLO response was seen in all proposed compounds. It is interesting to note that the NLO characteristics of C2–C3 and C4–C8 have been significantly improved by the intramolecular charge transfer (ICT) process with β// value of 18.30 × 10−30 esu. However, C7 showed the highest < γ > values of 106.6 × 10−36. Among C1–C8 compounds, C8 had a narrower HOMO–LUMO energy gap, facilitating efficient electronic excitations and resonance enhancement which led to an improved NLO response. TDM analysis confirms the intramolecular charge transfer (ICT) in C1–C8 compounds due to the successful migration of charge from donor to acceptor via π-bridge. The current study intrigues scientific interest regarding the formation of chalcone-based appealing NLO compounds that may be useful in recent high-tech applications.

Graphical abstract

具有非线性光学(NLO)特性的材料已在电信、固体物理、激光光学以及最近的量子计算等多个现代领域显示出高科技用途。本研究对通过卤素和传统受体设计的查尔酮化合物进行了全面的计算分析。对母体化合物 (E)-1-(4-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one (C1) 的分子结构和电子特性进行了量子化学模拟,发现其与实验报告的结果十分吻合。通过将氯与受体(F、Br、CH3、CF3、COOH、CN 和 NO2)置换到具有固定供体(苯胺)和π桥(丙烯醛)的苯环中,还提出了新的查尔酮化合物 C2-C8。利用 DFT 和 TD-DFT 计算揭示了电荷转移特性、有希望的结构、状态密度图和 NLO 特性。用受体取代卤素和非卤素基团有效地改变了结构,从而改善了 NLO 特性。在所有提出的化合物中都出现了显著的 NLO 反应。值得注意的是,通过分子内电荷转移(ICT)过程,C2-C3 和 C4-C8 的 NLO 特性得到了显著改善,β//值为 18.30 × 10-30 esu。然而,C7 的 < γ > 值最高,达到 106.6 × 10-36。在 C1-C8 化合物中,C8 的 HOMO-LUMO 能隙较窄,有利于有效的电子激发和共振增强,从而提高了 NLO 响应。TDM 分析证实了 C1-C8 化合物中的分子内电荷转移 (ICT),这是由于电荷通过 π 桥成功地从供体迁移到了受体。目前的研究激发了科学界对形成具有吸引力的查耳酮基 NLO 化合物的兴趣,这些化合物可能会在最近的高科技应用中发挥作用。
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引用次数: 0
Investigating the structural characteristics of nanoencapsulation white tea extract using polylactic glycolic acid (PLGA) 利用聚乳酸乙醇酸(PLGA)研究纳米封装白茶提取物的结构特征
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-28 DOI: 10.1007/s11696-024-03690-1
Elham Ahmadi, Nasrin Mollania, Zahra Latifi, Amir Hossein Elhamirad, Ahmad Pedram Nia

The objective of the present study is to optimize the extraction of white tea extract (WTE) containing the highest concentration of polyphenolic compounds (TPC) under ultrasound intensity, ultrasound time, and different solvents, and then to investigate the effect of nanoencapsulation using PLGA on the structural characteristics of the optimized extract. The results of the investigation showed the effect of the time and intensity of ultrasound as well as the type of solvent used on the extraction performance of the extract. Thus, the optimal conditions were obtained by using methanol solvent and applying 15 min of time and 70% ultrasound intensity to extract the extract with the highest antioxidant capacity and maximum TPC, respectively, at the rate of 77.65% and 68.38 mg/g. The preparation of white tea extract nanocapsules (WTE-NCs) using PLGA was based on solvent-emulsion evaporation and ultrasound. WTE-NCs were investigated in terms of efficiency and release of WTE micro-coating and structural properties through particle size determination, morphological analysis, and FT-IR. The micro-coating efficiency was 91.89% on the first day, which decreased to 76.16% after 22 days. The particle size analysis results showed that WTE-NCs with a particle size of 68.36 nm increased to 447.23 nm after six months. In terms of morphology, WTE-NCs had a spherical structure. The present study’s findings showed that micro-coating using PLGA can effectively protect and cover WTE.

本研究的目的是优化在超声强度、超声时间和不同溶剂条件下萃取含有最高浓度多酚化合物(TPC)的白茶提取物(WTE)的方法,然后研究使用聚乳酸(PLGA)进行纳米包囊对优化提取物结构特征的影响。研究结果表明,超声时间、超声强度以及所用溶剂类型对提取物的提取性能有影响。因此,在最佳条件下,使用甲醇溶剂、15 分钟的时间和 70% 的超声强度提取出的提取物抗氧化能力最高,TPC 最高,分别为 77.65% 和 68.38 mg/g。利用 PLGA 制备白茶提取物纳米胶囊(WTE-NCs)的方法基于溶剂-乳液蒸发和超声。通过粒度测定、形态分析和傅立叶变换红外光谱,研究了白茶提取物纳米胶囊的微包衣效率和释放以及结构特性。第一天的微包覆效率为 91.89%,22 天后下降到 76.16%。粒度分析结果表明,WTE-NCs 的粒度为 68.36 nm,六个月后增加到 447.23 nm。从形态上看,WTE-NCs 呈球形结构。本研究结果表明,使用 PLGA 进行微涂层可有效保护和覆盖 WTE。
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引用次数: 0
DFT studies of a novel phenothiazine-based fluorescent probe (PFP) for its physiochemical and thermodynamic properties 新型吩噻嗪基荧光探针 (PFP) 的物理化学和热力学性质的 DFT 研究
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-27 DOI: 10.1007/s11696-024-03700-2
Mukhtiar Ali, Abdul Rehman Jatoi, Jawad Ahmed, Sidra Mushtaq, Faheem Akhter, Mansoor Ahmed Lakhmir, Muhammad Junaid Ahsan, Haris Jawad Arain

Herein, DFT studies were carried out of a novel Phenothiazine-based Fluorescent Probe (PFP) for its physio-chemical and thermodynamic properties. Various aspects were investigated including optimized geometry, frontier molecular orbitals, molecular electrostatic potential, density of states, UV-Vis emission spectra and reactivity parameters. DFT studies reveal that molecular modeling, including the optimization of molecular structures like PFP, is crucial for understanding complex molecules and their characteristics. The energy difference (∆E) between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) was determined to be 4.48 eV. MEP maps indicate the nitrogen and sulfur atoms in the thiazine ring appear red, indicating high electron density. Similarly, the benzene rings appear blue thereby indicating lower electron density. The DOS spectrum confirmed the HOMO-LUMO gap and provided insights into the availability of electronic states at specific energy levels. High DOS intensity indicated many accessible states, while zero intensity indicated none. Time-Dependent Density Functional Theory (TD-DFT) calculations predicted the absorption maximum at 365 nm and emission spectra for PFP, with a calculated maximum emission at 656 nm. Coordination with water shifts the emission to 690 nm, showing a redshift of 44 nm. Moreover, the theoretically calculated maximum emission of probe PFP was determined to be λem = 656 nm, whereas maximum emission spectra of probe PFP with water coordination is calculated as λem = 690 nm which is red shifted 44 nm. These theoretically calculated values significantly deviate from experimental value. This deviation occured because the absorption and emission spectra recorded in solvents of different polarity result in different wavenumbers and intensities.

Graphical abstract

在此,我们对新型吩噻嗪基荧光探针(PFP)的物理化学和热力学性质进行了 DFT 研究。研究涉及多个方面,包括优化几何形状、前沿分子轨道、分子静电位、状态密度、紫外-可见发射光谱和反应性参数。DFT 研究表明,分子建模(包括 PFP 等分子结构的优化)对于理解复杂分子及其特性至关重要。最高占位分子轨道(HOMO)和最低未占位分子轨道(LUMO)之间的能差(ΔE)被确定为 4.48 eV。MEP 图显示,噻嗪环中的氮原子和硫原子呈现红色,表明电子密度较高。同样,苯环呈现蓝色,表明电子密度较低。DOS 光谱证实了 HOMO-LUMO 间隙,并提供了对特定能级上电子状态可用性的深入了解。高 DOS 强度表示有许多可访问的状态,而零强度则表示没有可访问的状态。与时间相关的密度泛函理论(TD-DFT)计算预测了全氟辛烷磺酸在 365 纳米波长处的最大吸收光谱和发射光谱,计算得出的最大发射光谱为 656 纳米波长。与水配位后,发射波长变为 690 纳米,红移 44 纳米。此外,探针全氟碳化物的理论计算最大发射值为 λem = 656 纳米,而与水配位的探针全氟碳化物的最大发射光谱计算值为 λem = 690 纳米,红移 44 纳米。这些理论计算值与实验值有很大偏差。出现这种偏差的原因是在不同极性的溶剂中记录的吸收和发射光谱会产生不同的波长和强度。
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引用次数: 0
Lipid oxidation of argan compared to virgin olive, and cactus oils: Rancimat test for kinetic and thermodynamic analysis 摩洛哥坚果油与初榨橄榄油和仙人掌油的脂质氧化比较:用于动力学和热力学分析的 Rancimat 试验
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-27 DOI: 10.1007/s11696-024-03688-9
Abderrahim Asbbane, Otmane Hallouch, Samira Oubannin, Jamila Gagour, Hasna Ait Bouzid, Saïd Gharby

This study examined the stability and oxidation kinetics of argan oil (AO) in comparison to other reputed culinary oils worldwide, namely virgin olive oil (VOO) and cactus oil (CO). In order to provide a comprehensive comparative analysis, various parameters were assessed, including fatty acid composition, sterol and tocopherol profiles, and the Rancimat test under elevated temperatures to determine kinetic parameters. The results revealed significant variations between argan, olive, and cactus oils in terms of the physicochemical characteristics studied (p < 0.05). In terms of fatty acids, argan oil contains the highest percentage of saturated fatty acids (19.3%), while olive oil has a higher percentage of monounsaturated fatty acids (75.3%) and cactus oil is distinguished by its higher content of polyunsaturated fatty acids (62.6%). Additionally, argan and olive oils contain higher quantities of total sterols (152.5 ± 5.5 and 140.5 ± 2.5 mg/100 g, respectively) compared to cactus oil (112.5 ± 5.5 mg/100 g). Furthermore, argan and cactus oils contain significant amounts of total tocopherols, mainly γ-Tocopherol (65.5–55.4 mg/100 g), whereas olive oil is characterized by a high content of β-Tocopherol (20.5 mg/100 g). The oils were subjected to oxidation at five distinct temperatures (373, 383, 393, 403, and 413 K) using the Rancimat test. A noticeable increase in the oxidation rate was observed as the temperature increased. The natural logarithms of the kinetic rate constants exhibited a linear relationship with temperature, with the temperature coefficient varying between 6.93 × 10⁻2 K⁻1 for virgin olive oil and 7.45 × 10⁻2 K⁻1 for cactus oil. Argan oil demonstrated better oxidative stability and a significantly longer shelf life (20 months) than the other oils. These results were corroborated by kinetic measurements of oxidative stability, including reaction rate constants, the Arrhenius equation, and other thermodynamic indicators.

本研究对摩洛哥坚果油(AO)的稳定性和氧化动力学进行了研究,并与世界上其他著名的烹调油(即初榨橄榄油(VOO)和仙人掌油(CO))进行了比较。为了提供全面的比较分析,对各种参数进行了评估,包括脂肪酸组成、固醇和生育酚概况,以及在高温下进行的 Rancimat 试验,以确定动力学参数。结果显示,阿甘油、橄榄油和仙人掌油在所研究的理化特性方面存在明显差异(p < 0.05)。就脂肪酸而言,摩洛哥坚果油的饱和脂肪酸含量最高(19.3%),而橄榄油的单不饱和脂肪酸含量较高(75.3%),仙人掌油的多不饱和脂肪酸含量较高(62.6%)。此外,坚果油和橄榄油的总固醇含量(分别为 152.5 ± 5.5 和 140.5 ± 2.5 毫克/100 克)高于仙人掌油(112.5 ± 5.5 毫克/100 克)。此外,坚果油和仙人掌油含有大量的总生育酚,主要是 γ-生育酚(65.5-55.4 毫克/100 克),而橄榄油的特点是含有大量的 β-生育酚(20.5 毫克/100 克)。使用 Rancimat 试验法对橄榄油进行了五种不同温度(373、383、393、403 和 413 K)的氧化试验。随着温度的升高,氧化率明显增加。动力学速率常数的自然对数与温度呈线性关系,温度系数在初榨橄榄油的 6.93 × 10-2 K-1 和仙人掌油的 7.45 × 10-2 K-1 之间变化。与其他油相比,阿甘油具有更好的氧化稳定性和更长的保质期(20 个月)。这些结果得到了氧化稳定性动力学测量的证实,包括反应速率常数、阿伦尼乌斯方程和其他热力学指标。
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引用次数: 0
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