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1.
ABSTRACTDirect bandgap semiconductors are very essential to fulfil the demand for the advancement in optoelectronic devices. Therefore it is important to predict new potential candidates having such unique features. In current work, Sr3X2 (X=N, P, As, Sb and Bi) compounds have been reported for the first time by well trusted FP-APW+lo method. For the better prediction of the energy band gap, mBJ is used alongwith routine generalised gradient approximation (GGA). The results show small and direct energy band gaps at Γ-Γ symmetry points with magnitude in the range from 0.62?eV (Sr3P2) to zero energy band gap (Sr3Bi2). In partial density of state Sr-d state and X-p state are contributed in the band structure. The compounds show mostly covalent bonding nature. The frequecy dependent optical properties in the linear optical range are also investigated. 相似文献
2.
Saddam Saqib Wajid Zaman Fazal Ullah Imran Majeed Asma Ayaz Muhammad Farooq Hussain Munis 《应用有机金属化学》2019,33(11)
The ever‐increasing resistance of plant microbes towards fungicides and bactericides has been causing serious threat to plant production in recent years. For the development of an effective antifungal agent, we introduce a novel hydrothermal protocol for synthesis of chitosan iron oxide nanoparticles (CH‐Fe2O3 NPs) using acetate buffer of low pH 5.0 for intermolecular interaction of Fe2O3 NPs and CH. The composite structure and elemental elucidation were carried out by using X‐ray power diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X‐ray (EDX), Transmission Electron Microscopy (TEM), Fourier Transformed Infrared Spectroscopy (FTIR) and Ultraviolet Visible Absorption Spectroscopy (UV–vis spectroscopy). Additionally, antifungal activity was evaluated both In vitro and In vivo against Rhizopus oryzae which is causing fruit rot disease of strawberry. We compared different concentrations (0.25%, 0.50%, 075% and 1%) of CH‐Fe2O3 NPs and 50% synthetic fungicide (Matalyxal Mancozab) to figure out suitable concentration for application in the field. XRD analysis showed a high crystalline nature of the NPs with average size of 52 nanometer (nm). SEM images revealed spherical shape with size range of 50–70 nm, whereas, TEM also revealed spherical shape, size ranging from 0 nm to 80 nm. EDX and FTIR results revealed presence of CH on surface of Fe2O3 NPs. The band gap measurement showed peak 317–318 nm for bare Fe2O3 NPs and CH‐Fe2O3 NPs respectively. Antifungal activity in both In vitro and In vivo significantly increased with increase in concentration. The overall results revealed high synergetic antifungal potential of organometallic CH‐Fe2O3 NPs against Rhizopus oryzae and suggest the use of CH‐Fe2O3 NPs against other Phyto‐pathological diseases due to biodegradable nature. 相似文献
3.
Dongjie Zhang Miguel A. Soto Lev Lewis Wadood Y. Hamad Mark J. MacLachlan 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(12):4735-4740
Cellulose nanocrystals (CNCs) spontaneously assemble into gels when mixed with a polyionic organic or inorganic salt. Here, we have used this ion-induced gelation strategy to create functional CNC gels with a rigid tetracationic macrocycle, cyclobis(paraquat-p-phenylene) ( CBPQT 4+). Addition of [ CBPQT ]Cl4 to CNCs causes gelation and embeds an active host inside the material. The fabricated CNC gels can reversibly absorb guest molecules from solution then undergo molecular recognition processes that create colorful host–guest complexes. These materials have been implemented in gel chromatography (for guest exchange and separation), and as elements to encode 2- and 3-dimensional patterns. We anticipate that this concept might be extended to design a set of responsive and selective gel-like materials functioning as, for instance, water-pollutant scavengers, substrates for chiral separations, or molecular flasks. 相似文献
4.
Abdelmalek Zahra Khan Sami Ullah Waqas Hassan Riaz Arshad Khan Israr Ali Tlili Iskander 《Journal of Thermal Analysis and Calorimetry》2021,144(1):205-217
Journal of Thermal Analysis and Calorimetry - The significant bioconvection phenomenon with the utilization of nanoparticles encountered fundamental industrial and technological applications in... 相似文献
5.
The title compounds 3-(3,5-bis(trifluoromethyl)phenyl)quinoline(1) and 3-(4-fluoro-3-methylphenyl)quinoline(2) were synthesized through Suzuki-Miyaura Cross coupling reaction of 3-bromoquinoloine with aryl boronic acids.The title compounds were characterized by single-crystal X-ray diffraction,1H NMR,13C NMR,EI-MS,elemental analysis and IR.The crystals of 3-(3,5-bis(trifluoromethyl)phenyl)quinoline(C17H9F6N,Mr = 341.25) belongs to the monoclinic system,space group P21n,a = 12.3072(13),b = 4.9378(6),c = 24.493(2) ,V = 1473.1(3) 3,Z = 4,Dc = 1.539 Mg m-3,λ = 0.71073 ,μ = 0.144 mm-1,F(000) = 688,the final R = 0.0715 and wR = 0.1873 for 1875 observed reflections with I 2σ(I) and the crystal of 3-(4-fluoro-3-methylphenyl)quinoline(C16H12FN,Mr = 237.27) belongs to the orthorhombic system,space group Pca21,a = 23.794(2),b = 3.9094(3),c = 25.669(2) ,V = 2387.7(4) 3,Z = 8,Dc = 1.320 Mg m-3,λ = 0.71073 ,μ = 0.088 mm-1,F(000) = 992,the final R = 0.0534 and wR = 0.1188 for 2270 observed reflections with I 2σ(I). 相似文献
6.
Michael Coto Giorgio Divitini Avishek Dey Satheesh Krishnamurthy Najeeb Ullah Cate Ducati R. Vasant Kumar 《Materials Today Chemistry》2017
A highly efficient black TiO2-Ag photocatalytic nanocomposite, active under both UV and visible light illumination, was synthesized by decorating the surface of 25 nm TiO2 particles with Ag nanoparticles. The material was obtained via a rapid, one-pot, simple (surfactant and complexing agent free) chemical reduction method using silver nitrate and formaldehyde as a metal salt and reducing agent, respectively. The nanocomposite shows an increase of over 800% in the rate of photocatalytic methylene blue dye degradation, compared to commercial unmodified TiO2, under UV-VIS illumination. Unlike pure TiO2, the nanocomposite exhibits visible light activation, with a corresponding drop in optical reflectance from 100% to less than 10%. The photocatalytic properties were shown to be strongly enhanced by post-reduction annealing heat treatments in air, which were observed to decrease, rather than coarsen, silver particle size, and increase particle distribution. This, accompanied by a variation in the silver surface oxidation states, appear to dramatically affect the photocatalytic efficiency under both UV and visible light. This highly active photocatalyst could have wide ranging applications in water and air pollution remediation and solar fuel production. 相似文献
7.
Munir Ullah Khan Safir Ullah Khan Xiaohan Cao Muhammad Usman Xinchen Yue Abdul Ghaffar Muhammad Hassan Prof. Chengjian Zhang Prof. Xinghong Zhang 《化学:亚洲杂志》2023,18(1):e202201050
This study demonstrates the superiority of a stable and well-defined heterogeneous cobalt hexacyanocobaltate (Co3[Co(CN)6]2), a typical cobalt Prussian Blue Analogue (CoCo-PBA) that catalyzes the copolymerization of carbonyl sulfide (COS) and propylene oxide (PO) to produce poly(propylene monothiocarbonate)s (PPMTC). The number-average molecular weights of the PPMTC were 66.4 to 139.4 kg/mol, with a polydispersity of 2.0–3.9. The catalyst productivity reached 1040 g polymer/g catalyst (12.0 h). The oxygen-sulfur exchange reaction (O/S ER), which would generate random thiocarbonate and carbonate units, was effectively suppressed, and thus the selectivity of the monothiocarbonate over carbonate linkages was up to >99%. It was shown that no cyclic thiocarbonate byproduct was produced during the heterogeneous catalysis of COS/PO copolymerization using CoCo-PBA as the catalyst. The content of monothiocarbonate and ether units in the copolymer chain could be regulated by tuning the feeding amount of COS. 相似文献
8.
Ullah Malik Zaka Muhammad Taseer Mallawi Fouad 《Journal of Thermal Analysis and Calorimetry》2021,143(3):2411-2418
Journal of Thermal Analysis and Calorimetry - This paper provides a theoretical study of 3D nanofluid flow with zero nanoparticles mass and constant heat fluxes conditions. An incompressible... 相似文献
9.
10.
Hammad Ullah Alessandro Di Minno Cristina Santarcangelo Haroon Khan Jianbo Xiao Carla Renata Arciola Maria Daglia 《Molecules (Basel, Switzerland)》2021,26(8)
Helicobacter pylori (H. pylori) infections affect almost half of the world’s population, with gradually increasing incidence in developed countries. Eradication of H. pylori may provide significant benefits to the affected individual by healing a number of gastrointestinal and extra-digestive disorders. But due to increased microbial resistance and lack of patient adherence to the therapy, the eradication rate of H. pylori is below 80% with current pharmacological therapies. The usage of botanicals for their therapeutic purposes and medicinal properties have been increased in last decades. They can be use as alternative H. pylori treatments, especially against drug-resistant strains. Epidemiological studies have revealed that people with lower vegetable and micronutrient intake may be at increased risk of H. pylori infection. We have undertaken a review of clinical trials to evaluate the efficacy of vegetable extracts and micronutrients in patients with H. pylori. Various databases, such as Google Scholar, PubMed, Scopus, Web of Science, and the Cochrane Library, were searched for the articles published in English. A total of 24 clinical studies (15 for vegetable extracts and 9 for micronutrients) were selected to be reviewed and summarized in this article. Vegetable extracts (Broccoli sprouts, curcumin, Burdock complex, and Nigella sativa) and micronutrients (vitamin C and E) were not found to be as effective as single agents in H. pylori eradication, rather their efficacy synergized with conventional pharmacological therapies. Conversely, GutGard was found to be significantly effective as a single agent when compared to placebo control. 相似文献