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21.
Francesco S. Gentile Alexander Platonenko Khaled E. El-Kelany Michel Rérat Philippe D'Arco Roberto Dovesi 《Journal of computational chemistry》2020,41(17):1638-1644
The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C s case and its combination with a vacancy (C sV and C sSiV) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C, with i = 1–3. The simple substitutional case, C s, is the common first member of the three sets. All these defects show important, very characteristic features in their IR spectrum. One or two C related peaks dominate the spectra: at 596 cm−1 for C s (and C sSiV, the second neighbor vacancy is not shifting the C s peak), at 705 and 716 cm−1 for C sV, at 537 cm−1 for C and C (with additional peaks at 522, 655 and 689 for the latter only), at 607 and 624 cm−1, 601 and 643 cm−1, and 629 cm−1 for SiC, SiC, and SiC, respectively. Comparison with experiment allows to attribute many observed peaks to one of the C substitutional defects. Observed peaks above 720 cm−1 must be attributed to interstitial C or more complicated defects. 相似文献
22.
A new and very sensitive and selective chromogenic reagent, 2-methylthiophenyldiazoaminoa-zobenzene (MTDAA), was synthesized and studied in detail for the determination of trace mercury(II) in water samples. The method is based on the color reaction between MTDAA and mercury(II). It was found that mercury(II) reacts with MTDAA in Na2B4O7-NaOH buffer solution (pH = 10.0) to form 1 : 2 red complexes; these show maximum absorption at 520 nm. Beer’s law is obeyed in 0–15 µg of mercury(II) in 25 mL of solution. The apparent molar absorptivity of the complex is 1.33 × 105 L/(mol cm); its limit of quantification, limit of detection, and relative standard deviation are 0.75 ng/mL, 0.27 ng/mL, and 1.0%, respectively, giving better sensitivity. The influence of the reaction variables and the effect of interfering ions are reported; most of the metal ions in water samples can be tolerated in considerable amounts. Only a few ions can interfere with the determination of trace mercury(II), but these can be eliminated by prior extraction. The proposed method is sensitive, simple, and rapid. It has been applied to the determination of trace mercury(II) in water samples with satisfactory results.__________From Zhurnal Analiticheskoi Khimii, Vol. 60, No. 7, 2005, pp. 703–706.Original English Text Copyright © 2005 by Guo, Din, Tian, Liu, Chang, Meng.The text was submitted by the authors in English. 相似文献
23.
Highly sensitive catalytic determination of molybdenum 总被引:1,自引:0,他引:1
A novel, highly sensitive, selective, and simple kinetic method was developed for the determination of Mo(VI) based on its catalytic effect on the oxidation of 1-amino-2-naphthol-4-sulfonic acid (ANSA) with H2O2. The reaction was followed spectrophotometrically by tracing the oxidized product at 465 nm after 30 min of mixing the reagents. The optimum reaction conditions were: 10 mmol l−1 ANSA, 50 mmol l−1 H2O2, 100 mmol l−1 acetate buffer of pH 5.0 ± 0.05 and at 40 °C. Addition of 200 μg ml−1 diethylenetriaminepentaacetic acid (DTPA) conferred high selectivity for the proposed method. Following the recommended procedure, Mo(VI) could be determined with a linear calibration graph up to 2.5 ng ml−1 and a detection limit, based on the 3Sb-criterion, of 0.027 ng ml−1. The unique sensitivity and selectivity of the implemented method allowed its direct application to the determination of Mo(VI) in natural and industrial waste water. The method was validated by comparison with the standard ETAAS method. Moreover, published catalytic-spectrophotometric methods for the determination of molybdenum were reviewed. 相似文献
24.
Sarah Almazroa Mohamed H. Elnagdi Abdellatif M. Salah El‐Din 《Journal of heterocyclic chemistry》2004,41(2):267-272
The enaminones 1b,d,f react with 4‐phenyl‐3‐methyl‐5‐pyrazoleamine 3a to yield the pyrazole derivatives 4a‐c that cyclised readily on reflux in pyridine solution in presence of hydrochloric acid to yield the pyrazolo[1,5‐a]pyrimidines 5a‐c. Similarly 3(5)‐amino‐1H‐triazole (3b) reacted with 1b,d,f to yield the triazolo[1,5‐a]pyrimidines 5d‐f. In contrast attempted condensation of the 5‐tetrazoloamine (3c) with 1a,d,e resulted in its trimerisation and only triaroylbenzene 8a,d,e was isolated. The reaction of 1a,b,d with anthranilonitrile 9a and the reaction of 1a‐c with the 2‐aminocyclohexene thiophene‐3‐nitrile 10a afforded the cis enaminones 11a‐c and 12a‐c. Similarly, reaction of 1a‐c with the methylanthranilate 9b and reaction of 1b,e with ethyl 2‐aminocyclohexene thiophene‐3‐carboxylate 10b afforded the cis enaminones 11d‐f and 12d,e respectively. Attempted cyclization of 11a‐c into quinoline failed. Successful cyclization of 11d into the quinolinone 13 could be affected, on heating for five minutes in a domestic microwave oven at full power. The reaction of 1a‐c,f with piperidine afforded the trans enaminones 14a‐d. Similarly, trans 14e was formed from the reaction of 1b with morpholine. The coupling reaction of 1b with excess of benzene diazonium chloride afforded the formazane 16. The enaminone 2 reacted with heterocyclic amines to yield the pyridones 17,18. 相似文献
25.
It has been found that dimethyl heptalene-4,5-dicarboxylates, when treated with 4 mol-equiv. of lithiated N,N-dialkylamino methyl sulfones or methyl phenyl sulfone, followed by 4 mol-equiv. of BuLi in THF in the temperature range of ?78 to 20°, give rise to the formation of 3-[(N,N-dialkylamino)sulfonyl]- or 3-(phenylsul-fonyl)benzo[a]heptalene-2,4-diols of. (cf. Scheme 4, and Tables 2 and 3). Accompanying products are 2,4-bis{[(N,N-dialkylamino)sulfonyl]methyl}- or 2,4-bis[(phenylsulfonyl)methyl]-4,10a-dihydro-3H-heptaleno[1,10-bc]furan-3-carboxylates as mixtures of diastereoisomers of. cf. Scheme 4, and (Tables 2 and 3) which are the result of a Michael addition reaction of the lithiated methyl sulfones at C(3) of the heptalene-4,5-dicarboxylates, followed by (sulfonyl)methylation of the methoxycarbonyl group at C(5) and cyclization of. (cf. Scheme 5). It is assumed that the benzo[a]heptalene formation is due to (sulfonyl)methylation of both methoxycarbonyl groups of the heptalene-4,5-dicarboxylates of. (cf. Schemes 6 and 8). The resulting bis-enolates 35 are deprotonated further. The thus formed tris-anions 36 can then cyclize to corresponding tris-anions 37 of cyclopenta[d]heptalenes which, after loss of N,N-dialkylamido sulfite or phenyl sulfinate, undergo a ring-enlargement reaction by 1,2-C migration finally leading to the observed benzo[a]heptalenes of. (cf. Schemes 8 and 9). The structures of the new product types have been finally established by X-ray crystal-structure analyses (cf. Figs. 1 and 2 as well as Exper. Part). 相似文献
26.
N. M. Spyrou J. M. Sharaf S. Rajeswaran E. Mesbahi 《Journal of Radioanalytical and Nuclear Chemistry》1997,217(2):237-241
The factors that affect accurate, quantitative results to be obtained by neutron induced gamma-ray emission tomography are stated. The technique, which is a combination of neutron activation analysis with computerised gamma-ray emission tomography, would be enhanced by the use of multiple detector assemblies, in geometrical configurations, which simultaneously record the gamma-rays emitted and improve detection efficiency. Developments in the past few years in positron emission tomography (PET) where scanners made of single scintillation block detectors, cut into smaller segments, to form individual crystal detector elements and packed in ring around the radioactive object, are discussed. The coincident detection efficiency for annihilation photons and cascade gamma-rays for such systems are considered and the possibilities of carrying out NIGET with coincident gamma-ray tomography are explored whilst indicating some of the limitations. This is an area which requires further, intense investigation and has an impact on a wide range of applications, particularly in the biomedical field. 相似文献
27.
Farida Larit Khaled M. Elokely Manal A. Nael Samira Benyahia Francisco Len Stephen J. Cutler Mohammed M. Ghoneim 《Molecules (Basel, Switzerland)》2021,26(4)
The in vitro activity of L. donovani (promastigotes, axenic amastigotes and intracellular amastigotes in THP1 cells) and T. brucei, from the fractions obtained from the hydroalcoholic extract of the aerial part of Hypericum afrum and the isolated compounds, has been evaluated. The chloroform, ethyl acetate and n-butanol extracts showed significant antitrypanosomal activity towards T. brucei, with IC50 values of 12.35, 13.53 and 12.93 µg/mL and with IC90 values of 14.94, 19.31 and 18.67 µg/mL, respectively. The phytochemical investigation of the fractions led to the isolation and identification of quercetin (1), myricitrin (2), biapigenin (3), myricetin (4), hyperoside (5), myricetin-3-O-β-d-galactopyranoside (6) and myricetin-3’-O-β-d-glucopyranoside (7). Myricetin-3’-O-β-d-glucopyranoside (7) has been isolated for the first time from this genus. The chemical structures were elucidated by using comprehensive one- and two-dimensional nuclear magnetic resonance (1D and 2D NMR) spectroscopic data, as well as high-resolution electrospray ionization mass spectrometry (HR-ESI–MS). These compounds have also been evaluated for their antiprotozoal activity. Quercetin (1) and myricetin (4) showed noteworthy activity against T. brucei, with IC50 and IC90 values of 7.52 and 5.71 µM, and 9.76 and 7.97 µM, respectively. The T. brucei hexokinase (TbHK1) enzyme was further explored as a potential target of quercetin and myricetin, using molecular modeling studies. This proposed mechanism assists in the exploration of new candidates for novel antitrypanosomal drugs. 相似文献
28.
Rameesha Abid Shakira Ghazanfar Arshad Farid Samra Muhammad Sulaman Maryam Idrees Radwa Abdallnasser Amen Muhammad Muzammal Muhammad Khurram Shahzad Mohamed Omar Mohamed Alaa Ashraf Khaled Waqas Safir Ifra Ghori Abdelbaset Mohamed Elasbali Bandar Alharbi 《Molecules (Basel, Switzerland)》2022,27(13)
Plant bioactive compounds, particularly apigenin, have therapeutic potential and functional activities that aid in the prevention of infectious diseases in many mammalian bodies and promote tumor growth inhibition. Apigenin is a flavonoid with low toxicities and numerous bioactive properties due to which it has been considered as a traditional medicine for decades. Apigenin shows synergistic effects in combined treatment with sorafenib in the HepG2 human cell line (HCC) in less time and statistically reduces the viability of tumor cells, migration, gene expression and apoptosis. The combination of anti-cancerous drugs with apigenin has shown health promoting potential against various cancers. It can prevent cell mobility, maintain the cell cycle and stimulate the immune system. Apigenin also suppresses mTOR activity and raises the UVB-induced phagocytosis and reduces the cancerous cell proliferation and growth. It also has a high safety threshold, and active (anti-cancer) doses can be gained by consuming a vegetable and apigenin rich diet. Apigenin also boosted autophagosome formation, decreased cell proliferation and activated autophagy by preventing the activity of the PI3K pathway, specifically in HepG2 cells. This paper provides an updated overview of apigenin’s beneficial anti-inflammatory, antibacterial, antiviral, and anticancer effects, making it a step in the right direction for therapeutics. This study also critically analyzed the effect of apigenin on cancer cell signaling pathways including the PI3K/AKT/MTOR, JAK/STAT, NF-κB and ERK/MAPK pathways. 相似文献
29.
Mohamed Ibrahim Younis Xiaofeng Ren Azalldeen Kazal Alzubaidi Khaled Fahmy Mahmoud Ammar B. Altemimi Francesco Cacciola Husnain Raza Anubhav Pratap-Singh Tarek Gamal Abedelmaksoud 《Molecules (Basel, Switzerland)》2022,27(14)
The total phenolic content (TPC) from Cassia javanica L. petals were extracted using ethanolic solvent extraction at concentrations ranging from 0 to 90% and an SCF-CO2 co-solvent at various pressures. Ultrasound-assisted extraction parameters were optimized using response surface methodology (RSM). Antioxidant and anticancer properties of total phenols were assessed. An SCF-CO2 co-solvent extract was nano-encapsulated and applied to sunflower oil without the addition of an antioxidant. The results indicated that the best treatment for retaining TPC and total flavonoids content (TFC) was SCF-CO2 co-solvent followed by the ultrasound and ethanolic extraction procedures. Additionally, the best antioxidant activity by β-carotene/linoleic acid and DPPH free radical-scavenging test systems was observed by SCF-CO2 co-solvent then ultrasound and ethanolic extraction methods. SCF-CO2 co-solvent recorded the highest inhibition % for PC3 (76.20%) and MCF7 (98.70%) and the lowest IC50 value for PC3 (145 µ/mL) and MCF7 (96 µ/mL). It was discovered that fortifying sunflower oil with SCF-CO2 co-solvent nanoparticles had a beneficial effect on free fatty acids and peroxide levels. The SCF-CO2 method was finally found to be superior and could be used in large-scale processing. 相似文献
30.