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Density Functional Theory Investigations of Optoelectronic Characteristics of MoS, MoSe, and MoSSe Monolayers 对 MoS、MoSe 和 MoSSe 单层膜光电特性的密度泛函理论研究
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-05 DOI: 10.1007/s10812-024-01761-5
Aseel Alshammari, H. Alshehri, F. Barakat, A. Laref

Two-dimensional (2D) layered materials have illustrated prominent interest with various usages in optoelectronics, nanoelectronics, and solar cells. Numerous physical behaviors of 2D materials have been explored for a category of monolayer transition metal dichalcogenides (TMDCs). These involve molybdenum disulfide (MoS2), molybdenum diselenite (MoSe2), and MoSSe Janus monolayers that have gained remarkable interest because of their distinguished optoelectronic features. Particularly, the band gap transitions of these TMDC materials undergo from indirect band gap transition to direct one by reducing the dimension from the bulk-counterpart to their MoS2, MoSe2, and MoSSe monolayers, respectively. To this end, we conducted a comparative investigation and analysis of the electronic structure behaviors as well as optical spectra of MoS2, MoSe2, and MoSSe monolayers. The optical absorption spectra of these 2D materials are ranging between the infrared (IR) and visible regimes for MoS2, MoSe2, and MoSSe sheets and the absorption of light emerges between 1.6 and 1.8 eV, corresponding to their semiconducting character. These 2D materials are potential candidates for solar cells and optoelectronic applications.

二维(2D)层状材料在光电子学、纳米电子学和太阳能电池领域的各种应用引起了人们的极大兴趣。人们对二维材料的许多物理行为进行了探索,其中包括一类单层过渡金属二钙化物(TMDCs)。其中包括二硫化钼 (MoS2)、二硒化钼 (MoSe2) 和硒化钼 Janus 单层材料,这些材料因其卓越的光电特性而备受关注。特别是,这些 TMDC 材料的带隙转变是通过分别缩小其 MoS2、MoSe2 和 MoSSe 单层的尺寸而从间接带隙转变为直接带隙的。为此,我们对 MoS2、MoSe2 和 MoSSe 单层的电子结构行为和光学光谱进行了比较研究和分析。这些二维材料的光学吸收光谱介于 MoS2、MoSe2 和 MoSSe 薄片的红外(IR)和可见光区之间,光吸收出现在 1.6 至 1.8 eV 之间,与它们的半导体特性相对应。这些二维材料是太阳能电池和光电应用的潜在候选材料。
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引用次数: 0
Development and Validation of UV Spectrophotometric Method for the Quantitative Estimation of Quercetin in Bulk Followed by Its Solubility Studies 用紫外分光光度法定量测定散装槲皮素并进行溶解性研究的方法的开发与验证
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-05 DOI: 10.1007/s10812-024-01773-1
Nidhi Srivastava, Alisha Bansal, Kirti Aggarwal, Kalpana Nagpal

The current study is focused on the ultraviolet spectrophotometric technique for the method development and validation of quercetin following the International Conference on Harmonisation guidelines for quantitative analysis. The developed and validated UV method is then applied to the solubility studies of quercetin in various solvents. The stock solution was prepared and further scanned to determine the wavelength at which the solution showed maximum absorbance (λmax). The λmax of quercetin was detected at 376 nm. Using various criteria such as precision, linearity, accuracy, the limit of quantification, the limit of detection, and ruggedness, the developed method was further validated. The sample solutions of the drug were made in the concentration having a range of linearity from 2 to 10μg/mL at a selected wavelength of 376 nm. The linear regression analysis data revealed a complementary linear relationship with the value of the correlation coefficient at 0.9997. The recovery experiment, which was carried out at three levels of 80, 100, and 120%, was used to examine the accuracy of the devised method utilizing percentage recovery (96.78– 99.18). The precision parameter for validation was carried out by performing intraday and interday variations. Two experts examined the ruggedness. Among all the solvents used, methanol was observed to show the highest solubility of quercetin (111.785 ± 0.263 μg/mL). The developed method was established to make it modest, safe, definite, sensitive, rapid, suitable, and economical for the quantitative evaluation of quercetin. However, the values observed for limit of detection (LOD) and the limit of quantitation (LOQ) were higher (i.e., 0.1805 and 0.5470, respectively) for the UV method than for the previously reported expensive and sophisticated RP-HPLC method (reported LOD and LOQ were 0.00488 and 0.03906 μg/mL, respectively) and HPLC method (reported LOD and LOQ were 0.05 and 0.1 μg/mL, respectively). However, we were able to develop an accurate, cost-effective, and precise method that can be utilized for routine quality control analysis of quercetin.

本研究的重点是根据国际协调会议的定量分析准则,采用紫外分光光度法开发和验证槲皮素的分析方法。然后将开发和验证的紫外方法应用于槲皮素在各种溶剂中的溶解度研究。制备储备溶液并进一步扫描,以确定溶液显示最大吸光度(λmax)的波长。槲皮素的最大吸光度为 376 纳米。采用精密度、线性、准确度、定量限、检测限和耐用性等标准对所开发的方法进行了进一步验证。在选定的 376 纳米波长下,药物样品溶液的线性范围为 2 至 10 微克/毫升。线性回归分析数据显示,二者呈互补线性关系,相关系数为 0.9997。回收率实验在 80%、100% 和 120%三个水平下进行,利用回收率百分比(96.78-99.18)来检验所设计方法的准确性。精度参数的验证是通过日内和日间变化进行的。两位专家检查了坚固性。在所有使用的溶剂中,甲醇对槲皮素的溶解度最高(111.785 ± 0.263 μg/mL)。所建立的方法具有适度、安全、明确、灵敏、快速、适用和经济等特点,可用于槲皮素的定量评价。然而,紫外法的检出限(LOD)和定量限(LOQ)分别为0.1805和0.5470,高于之前报道的昂贵而复杂的RP-HPLC法(报道的LOD和LOQ分别为0.00488和0.03906 μg/mL)和HPLC法(报道的LOD和LOQ分别为0.05和0.1 μg/mL)。不过,我们还是开发出了一种准确、经济、精确的方法,可用于槲皮素的常规质量控制分析。
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引用次数: 0
Basicity of Porphyrins in the Lowest Excited Singlet S1 State: the Role of Peripheral Substitution and Macroheterocycle Structure 卟啉在最低激发单色 S1 态的碱性:外围取代和大杂环结构的作用
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-05 DOI: 10.1007/s10812-024-01745-5
A. Yu. Shakel, A. D. Melnik, M. M. Kruk

The influence of peripheral substitution and the nature of the macroheterocyclic heteroatoms on the basicity of hydrophilic 5,10,15,20-tetraarylporphyrins in the lowest excited singlet S1 state was studied using absorption and fluorescence spectroscopies. The basicity of the porphyrins themselves in the lowest excited singlet S1 state was found to decrease as compared to the ground S0 state. The difference in basicity constants pKa depended on the nature of electronic communication between the macrocycle and peripheral substituents. In the case of an inductive effect of the substituents, the difference in the basicity constants pKa was small, while mesomeric effects led to significant differences in the pKa values. The cooperative nature of protonation, leading to almost simultaneous addition of two protons, was shown to be preserved in both cases. Replacement of a pyrrole with a thiophene in the macroheterocycle led to a decrease in cooperativity in both the ground S0 and the lowest excited singlet S1 states. The basicity constants characterizing the addition of the second and third protons by thia-substituted porphyrin differed significantly in the S1 state (pKa2 – pKa1 = 2), while they were close in the ground state. The activation entropy change ΔΔS upon protonation of the porphyrins in the lowest excited S1 state was compared to that in the ground S0 state.

利用吸收光谱和荧光光谱研究了外围取代和大杂环杂原子的性质对最低激发单色 S1 态亲水性 5、10、15、20-四芳基卟啉碱性的影响。研究发现,与地面 S0 状态相比,卟啉本身在最低激发单线 S1 状态下的碱性降低。碱性常数 pKa 的差异取决于大环和外围取代基之间电子通信的性质。在取代基产生感应效应的情况下,碱性常数 pKa 的差异较小,而中间体效应则导致 pKa 值的显著差异。质子化的合作性质导致两个质子几乎同时加入,这在两种情况下都得到了保留。在大杂环中用噻吩取代吡咯会导致基态 S0 和最低激发态 S1 的合作性降低。噻吩取代卟啉的第二和第三质子加成的碱性常数在 S1 态(pKa2 - pKa1 = 2)有显著差异,而在基态则很接近。将卟啉在最低激发 S1 状态下质子化时的活化熵变化 ΔΔS‡ 与在基态 S0 状态下的活化熵变化进行了比较。
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引用次数: 0
Multistage Diode-Pumped Nd:YAG Optical Amplifier with Correction of Amplified Laser Beam by Thermally Induced Lenses of Active Elements 多级二极管泵浦 Nd:YAG 光放大器,利用有源元件的热诱导透镜对放大激光束进行校正
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-05 DOI: 10.1007/s10812-024-01760-6
M. V. Bogdanovich, A. V. Grigor’ev, V. N. Dudikov, A. G. Ryabtsev, G. I. Ryabtsev, P. O. Tatura, L. L. Teplyashin, G. S. Boltaev

The characteristics of an Nd:YAG multistage optical amplifier of a laser beam, the spatial parameters of which were corrected by thermal lenses formed in the active elements of each amplifier stage, were studied. Nd:YAG crystals transverse-pumped by laser diode units were used as the amplifier active elements. Removal of lens-compensators was shown to reduce the total optical losses of the amplifier and enhance its compactness. The optical losses of an optical amplifier with five amplification stages and correction of the amplified beam characteristics by thermally induced lenses of active elements were 16%; its linear dimensions, 13% less than similar indicators for a five-stage amplification system with four two-lens compensators between amplification stages.

研究了激光束的 Nd:YAG 多级光放大器的特性,该放大器的空间参数通过在每级放大器有源元件中形成的热透镜进行校正。放大器的有源元件采用激光二极管横向泵浦的 Nd:YAG 晶体。结果表明,移除透镜补偿器可减少放大器的总光学损耗,并提高其紧凑性。具有五个放大级的光放大器的光学损耗为 16%,通过有源元件的热诱导透镜对放大光束特性进行校正;其线性尺寸比放大级之间具有四个双透镜补偿器的五级放大系统的类似指标小 13%。
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引用次数: 0
Transfer of Electronic Excitation Energy Between Thioflavin T and Its Styryl Derivatives Incorporated Into Amyloid Fibrils 加入淀粉样蛋白纤维的硫黄素 T 及其苯乙烯基衍生物之间的电子激发能量转移
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-05 DOI: 10.1007/s10812-024-01747-3
E. I. Pligin, A. A. Lugovski, E. S. Voropay, A. A. Maskevich

The spectral and luminescent properties of the styryl derivative of thioflavin T (ThT) 2-{(1E,3E)-4-[4-(dimethylamino)-2,6-dimethylphenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazolium-3 tosylate (Th-C23) were studied. The fluorescence decay kinetics of Th-C23 incorporated into amyloid fibrils (AF) were not exponential and could be represented as a unimodal distribution of fluorophores over duration α(t). ThT and Th-C23 were shown to form an effective donor–acceptor (D–A) pair when incorporated into the AF structure. The degree of polarization of the acceptor fluorescence was high (~0.4) within the entire spectrum, despite the energy transfer, and was explained by the special orientation of D–A pairs, parallel and antiparallel. The measured fluorescence spectrum of the donor (ThT) and absorption spectrum of the acceptor (Th-C23) were used to calculate the critical energy-transfer radius R0, which could take values from 54 to 68 Å depending on the mutual orientation and quantum yield of the donor and acceptor.

研究了硫黄素 T(ThT)的苯乙烯基衍生物 2-{(1E,3E)-4-[4-(二甲基氨基)-2,6-二甲基苯基]丁-1,3-二烯-1-基}-3-乙基-1,3-苯并噻唑鎓-3 对甲苯磺酸盐(Th-C23)的光谱和发光特性。掺入淀粉样纤维(AF)中的 Th-C23 的荧光衰减动力学不是指数型的,可表示为荧光团在持续时间 α(t) 内的单峰分布。研究表明,当 ThT 和 Th-C23 与淀粉样蛋白纤维结构结合时,可形成一对有效的供体-受体(D-A)。尽管进行了能量转移,但整个光谱中受体荧光的极化程度很高(约为 0.4),这可以用 D-A 对的特殊取向(平行和反平行)来解释。测量得到的供体(ThT)荧光光谱和受体(Th-C23)吸收光谱用于计算临界能量转移半径 R0,根据供体和受体的相互取向和量子产率,临界能量转移半径 R0 的取值范围为 54 至 68 Å。
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引用次数: 0
Capabilities of Diffusion Spectroscopy with Spatial Resolution in Determining the Hydration and Parameters of the Microvasculature of Biotissues 具有空间分辨率的扩散光谱法在确定生物组织微血管的水合度和参数方面的能力
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-04 DOI: 10.1007/s10812-024-01752-6
V. A. Firago

The capabilities of spectroscopy with spatial resolution when determining the optical properties and parameters of the microvasculature of the circulatory system of surface tissues are demonstrated using specific examples of recording and processing the spectral-spatial profiles of local diffuse reflection of light by tissues of the human hand. The heterogeneity of tissue properties caused by individual distribution of vessels and chromophore concentration gradients at the investigated point of the body in addition to inadequacies of the used calculation model due to poorly studied absorption indices of the main chromophores of exsanguinated and dehydrated subcutaneous tissue are shown to contribute most to the scatter of the obtained results. A technique for recording spectral-spatial profiles and their two-stage processing is presented. Its capabilities and disadvantages are discussed. Prospective application of diffuse reflectance spectroscopy with spatial resolution to controlling the hydration of surface tissues during treatment of their inflammation and edema is shown.

通过记录和处理人体手部组织对光的局部漫反射的光谱空间分布图的具体实例,展示了空间分辨率光谱学在确定体表组织循环系统微血管的光学特性和参数方面的能力。由于血管的个体分布和身体调查点的发色团浓度梯度造成的组织特性的异质性,以及由于对放血和脱水皮下组织的主要发色团的吸收指数研究不足而造成的计算模型的不足,都是造成所获结果分散的主要原因。介绍了一种记录光谱空间剖面及其两阶段处理的技术。对其功能和缺点进行了讨论。展示了具有空间分辨率的漫反射光谱技术在治疗炎症和水肿期间控制表面组织水合作用的前瞻性应用。
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引用次数: 0
UV Spectroscopic Investigation of the Photopolymerization Reaction in the Formation of an Optically-Transparent Polymer Medium 紫外光谱法研究形成光学透明聚合物介质的光聚合反应
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-04 DOI: 10.1007/s10812-024-01749-1
M. A. Lopatin, V. V. Semenov, V. M. Treushnikov

The greater transparency of the polymer obtained by adding a small amount of molecular iodine to the liquid photopolymerizing composition is satisfactorily explained by the formation of a π,σ-type charge transfer (CT) complex of oligocarbonate dimethacrylate with molecular iodine. The CT band at 360 nm absorbs a significant part of the actinic radiation such that the rate of the photolytic decomposition of the photoinitiator in the initial polymerization stage permits release of free volume from the polymer into the liquid part of the photopolymerizing composite. Layer-by-layer photopolymerization occurs at advanced stages due to the thin upper layers exposed to UV irradiation becoming steadily more transparent.

在液态光聚合组合物中加入少量碘分子后,聚合物的透明度更高,这是因为低碳酸二甲基丙烯酸酯与碘分子形成了 π、σ 型电荷转移(CT)络合物。波长为 360 纳米的 CT 波段吸收了大量的光辐射,因此在聚合初始阶段,光引发剂的光分解率允许聚合物中的自由体积释放到光聚合复合材料的液体部分。在后期阶段,由于暴露在紫外线照射下的薄上层会逐渐变得更加透明,因此会发生逐层光聚合反应。
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引用次数: 0
Synthesis and Spectral-Luminescent Properties of Light-Accumulating Oxides HfO2–ZrO2 光吸收氧化物 HfO2-ZrO2 的合成与光谱发光特性
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-04 DOI: 10.1007/s10812-024-01751-7
G. E. Malashkevich, Yu. V. Bokshits, E. A. Kovel, V. A. Zhuravkov, G. P. Shevchenko, V. V. Kouhar, A. A. Ramanenka, I. V. Stanishevsky

The chemical deposition method was used to synthesize light-accumulating HfO2–ZrO2 oxide systems with afterglow duration up to 10 min and their spectral-luminescent properties were studied. The HfO2:ZrO2 ratio was found to have a significant effect on the intensity and decay kinetics of the visible luminescence of such systems as well as on the weighting coefficients and positions of individual components of the luminescence and luminescence excitation spectra. The results were explained by the contribution of complex titanium impurity optical centers in ZrO2 to the intracenter luminescence of oxygen vacancies in HfO2 and the competitive quenching of the luminescence by nonradiative recombination sites;

采用化学沉积法合成了余辉持续时间长达 10 分钟的光累积 HfO2-ZrO2 氧化物体系,并研究了它们的光谱发光特性。研究发现,HfO2:ZrO2 的比例对这些系统的可见光发光强度和衰减动力学,以及发光和发光激发光谱中各个成分的加权系数和位置都有显著影响。ZrO2 中复杂的钛杂质光学中心对 HfO2 中氧空位中心内发光的贡献以及非辐射重组点对发光的竞争性淬灭解释了这些结果;
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引用次数: 0
Spectrofluorimetric Methods for Estimation of Valbenazine Tosylate in Bulk and in Capsule Formulation 估算散装和胶囊制剂中对甲苯磺酰氟苄肼的光谱荧光法
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-04 DOI: 10.1007/s10812-024-01770-4
Tanvi Gupta, Alka Bali, Marella Mahesh, Sudhanshu Shekhar

Valbenazine tosylate, a benzoquinolizidine derivative, is a highly selective vesicular monoamine transporter 2 inhibitor. The drug has been approved by the FDA as the first and only approved treatment for tardive dyskinesia. To our knowledge, this is the first report on the development and validation of simple, rapid, sensitive, and cost-effective spectrofluorimetric methods based on the native fluorescence of the drug in acidic, basic, and neutral media. The stability-indicating potential of the method was assessed by recovery studies in the forced degraded solutions of the drug. The method was validated in accordance with the International Council for Harmonisation guidelines with respect to linearity, accuracy, precision, limit of detection, limit of quantification, and robustness. Excellent linearity was noted within the concentration range 2.0–30.0 μg/mL (0.1 N hydrochloric acid), 0.5–15.0 μg/mL (0.1 N sodium hydroxide), 0.1–20.0 μg/mL (water) with corresponding correlation coefficients of 0.9963, 0.9989, and 0.9998. Limits of detection and quantitation for the proposed methods were found to range from 0.025 to 0.044 and from 0.077 to 0.1357 μg/mL, respectively, for the three methods. The proposed methods were used to quantify the drug in its marketed capsule formulation, with good recoveries suggesting their applicability to routine analysis of the drug in bulk as well as in formulation.

Valbenazine tosylate 是一种苯并喹嗪类衍生物,是一种高选择性的囊泡单胺转运体 2 抑制剂。美国食品和药物管理局(FDA)已批准该药作为第一种也是唯一一种获准治疗迟发性运动障碍的药物。据我们所知,这是首次报道基于该药物在酸性、碱性和中性介质中的原生荧光,开发和验证简单、快速、灵敏和经济高效的光谱荧光测定方法。通过在强制降解的药物溶液中进行回收研究,评估了该方法的稳定性。该方法在线性、准确度、精密度、检出限、定量限和稳健性方面均符合国际协调理事会的准则。在 2.0-30.0 μg/mL(0.1 N 盐酸)、0.5-15.0 μg/mL(0.1 N 氢氧化钠)和 0.1-20.0 μg/mL(水)浓度范围内线性关系良好,相关系数分别为 0.9963、0.9989 和 0.9998。三种方法的检出限和定量限分别为 0.025 至 0.044 微克/毫升和 0.077 至 0.1357 微克/毫升。所提出的方法用于定量分析上市胶囊制剂中的药物,回收率良好,表明这些方法适用于散装和制剂中药物的常规分析。
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引用次数: 0
Photoluminescence of Low-Density Polyethylene Composites with the CaGa2S4:Eu2+ Phosphor 含 CaGa2S4:Eu2+ 磷光体的低密度聚乙烯复合材料的光致发光特性
IF 0.7 4区 化学 Q4 SPECTROSCOPY Pub Date : 2024-07-04 DOI: 10.1007/s10812-024-01750-8
O. B. Tagiev, T. D. Ibragimov, I. S. Ramazanov, E. A. Asadov, A. F. Nuraliyev, T. Ya. Orudzhev, E. V. Lutsenko, V. N. Pavlovskii, A. V. Danilchyk, G. P. Yablonskii

A study was carried out on the luminescence excitation spectra and photoluminescence (PL) spectra as well as the luminescence kinetics of low-density polyethylene composites with different contents of CaGa2S4:Eu2+ phosphor filler. The phospholuminescence was attributed to the 4f65d → 4f7 transition of the Eu3+ ion and was greatest when the filler concentration was 7 vol.%. The dependence of the PL intensity on the excitation power density up to 0.3 W/cm2 was found to be linear, indicating that these phosphors can be used as visible radiation sources in various lighting systems.

对含有不同含量 CaGa2S4:Eu2+ 磷填料的低密度聚乙烯复合材料的发光激发光谱、光致发光(PL)光谱以及发光动力学进行了研究。磷光归因于 Eu3+ 离子的 4f65d → 4f7 转变,当填料浓度为 7 vol.% 时,磷光强度最大。在 0.3 W/cm2 以下,磷光强度与激发功率密度呈线性关系,这表明这些荧光粉可用作各种照明系统中的可见辐射源。
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引用次数: 0
期刊
Journal of Applied Spectroscopy
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