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Performance and mechanism of carbamazepine removal by FeS-S_(2)O_(8)^(2–)process:experimental investigation and dft calculations

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Frontiers of Environmental Science & Engineering 2023年第9期17卷 209-220页

作者： Xuejun Long Jun Luo Zhenxing Zhong Yanxu Zhu Chunjie Zhang Jun Wan Haiyan Zhou Beiping Zhang Dongsheng Xia College of Environmental Engineering Wuhan Textile UniversityWuhan 430200China Engineering Research Center for Clean Production of Textile Printing and Dyeing(Ministry of Education) Wuhan Textile UniversityWuhan 430073China Central&Southern China Municipal Engineering Design and Research Institute Co. Ltd.Wuhan 430010China Soil Environmental Institute Guangdong Provincial Academy of Environmental ScienceGuangzhou 510045China School of Environmental Science and Engineering Huazhong University of Science and TechnologyWuhan 430074China

As persulfate(S_(2)O_(8)^(2-))is being increasingly used as an alternative oxidizing agent,developing lowcost and eco-friendly catalysts for efficient S_(2)O_(8)^(2-)activation is potentially useful for the treatment of wastewater containing refractory organic *** this study,the degradative features and mechanisms of carbamazepine(CBZ)were systematically investigated in a novel FeS-S_(2)O_(8)^(2-)process under near-neutral *** results exhibited that CBZ can be effectively eliminated by the FeS-S_(2)O_(8)^(2-)process and the optimal conditions were:250 mg/L FeS,0.5 mmol/L S_(2)O_(8)^(2-),and pH=*** existence of Cl^(−)(1 and 50 mmol/L)has little influence on the CBZ elimination,while both HCO_(3)^(−) and HPO_(4)^(2−)(1 and 50 mmol/L)significantly suppressed the CBZ removal in the FeS-S_(2)O_(8)^(2-)*** could be degraded via a radical mechanism in the FeS-S_(2)O_(8)^(2-)process,the working radical species(i.e.,SO_(4)•−and•OH)were efficiently formed via the promoted decomposition of S_(2)O_(8)^(2-)by the surface Fe2+on the FeS and the dissolved ferrous ions in *** on the identified oxidized products and Fukui index calculations,a possible degradation pathway of CBZ was *** importantly,a two-stage oxidation mechanism of CBZ elimination was speculated in the FeS-S_(2)O_(8)^(2-)process,the activation of S_(2)O_(8)^(2-)by the surface-active Fe(II)of FeS dominated in the initial 5 min,while homogeneous oxidation reactions played more essential parts than others in the following reaction stage(5–60 min).Overall,this study demonstrated that the FeS-S_(2)O_(8)^(2-)process is capable of removing CBZ from water efficiently.

关键词： FeS S_(2)O_(8)^(2-) Carbamazepine dft calculations Degradation routes

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Photoluminescence emissions of Ca_(1-x)WO_(4):xEu^(3+):Bridging between experiment and dft calculations

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Journal of Rare Earths 2022年第10期40卷 1527-1534页

作者： Amanda Fernandes Gouveia Marcelo Assis Lara Kelly Ribeiro Aline Estefany Brandao Lima Eduardo de Oliveira Gomes Daniele Souza Yara Gobato Galvao Ieda Lucia Viana Rosa Geraldo Eduardo da Luz Jr Eva Guillamón Elson Longo Juan Andrés Miguel Angel San-Miguel Department of Physical and Analytical Chemistry University Jaume I(UJI)12071CastelloSpain Institute of Chemistry State University of Campinas(Unicamp)13083-970CampinasSPBrazil CDMF Federal University of S?o Carlos(UFSCar)P0.Box 67613565-905Sao CarlosSao PauloBrazil Departamento de Química Federal University of Piauí(UFPI)64049-550TeresinaPiautBrazil Physics Department Federal University of S?o Carlos(UFSCar)P.0.Box 67613565-905Sao CarlosSao PauloBrazil

In this work,the impact of the doping process on the photoluminescence emission of CaWO_(4) as a function of the concentration of Eu^(3+) cation(0.01 mol%,0.02 mol%,0.04 mol%,0.06 mol%,0.08 mol%,and 0.10 mol%) is discussed in ***_(1-x)WO~4:xEu^(3+) samples were successfully synthesized by a simple coprecipitation method followed by microwave *** blue shift in the absorption edge confirms the quantum confinement effect and the band gap energy covers the range from 3.91 to 4.18 eV,as the amount of Eu^(3+) cations *** experimental results are sustained by first-principles calculations,at the density functional theory level,to decipher the geometry and electronic properties,thereby enabling a more accurate and direct comparison between theory and experiment for the Ca_(1-x)WO_(4):xEu^(3+) structure.

关键词： Ca_(1-x)WO_(4):xEu^(3+) dft calculations Photoluminescence emissions Rare earths

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Carbon-based single atom catalyst: Synthesis, characterization, dft calculations

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Chinese Chemical Letters 2022年第2期33卷 663-673页

作者： Yanan Shang Xiaoguang Duan Shaobin Wang Qinyan Yue Baoyu Gao Xing Xu Shandong Key Laboratory of Water Pollution Control and Resource Reuse School of Environmental Science and EngineeringShandong UniversityJi’nan 250100China School of Chemical Engineering and Advanced Materials The University of AdelaideAdelaideSA 5005Australia

Carbon-based single-atom catalysts(SACs) with atomic sizes of active sites have become the promising candidates for a variety of catalytic systems because of their high atom utilization, and unique electronic structures. Different types of single-atom sites can be fabricated via multiple preparation strategies, which would demonstrate distinct different coordination configurations and electronic features, and ultimately affected the structure-catalysis relationship of SACs in targeted reactions. As a result, it is necessary to identify the active sites of SACs and understand the structure-catalysis relationship of SACs at the atomic scale. In this review, a variety of preparation strategies of carbon-based SACs were documented. Then, the recent development on versatile characterization techniques and computational achievements were summarized regarding in understanding the electronic and geometric characteristics of carbon-based ***, major challenges and development directions concerning single-atom sites identification and advanced tools development are discussed to shed light on future research of carbon-based SACs.

关键词： Single atom Synthesis dft calculations Characterization Catalysis

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S-(+)-(E)-1-(2-furfuryl)-5-substituted-1,3,5-hexahydrotriazine-2-N-nitroimines:Synthesis,Crystal Structure and dft calculations

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Chinese Journal of Structural Chemistry 2011年第10期30卷 1452-1458页

作者：方庭步洪飞薛思佳刘丽丁丽王晶 Department of Chemistry College of Life and Environmental ScienceShanghai Normal University

A novel neonicotinoid analogue（C13H19N5O5,3a）had been synthesized,the structure was characterized by elemental analysis,IR and 1H NMR spectra,and the S-（＋）-（E）-configuration was confirmed by single-crystal X-ray *** crystal belongs to monoclinic,space group P21 with a = 8.7076（17）,b = 8.3211（17）,c = 10.642（2）,β = 92.370（3）o,V = 770.4（3）3,Z = 2,Dc = 1.402 g/cm3,μ = 0.110 mm-1,Mr = 325.33,F（000）= 344,S = 1.027,R = 0.0543 and wR = 0.1229 for 3601 unique reflections with 2919 observed ones（I 2σ（I））.Compound 3a is stabilized by intramolecular hydrogen bonds and intermolecular *** addition,the structure of compound 3a was optimized by the B3LYP/6-31G（d,p）.dft/B3LYP optimizations were performed based on X-ray geometries applying 6-31G（d,p）basis *** optimized structure of compound 3a by the B3LYP/6-31G（d,p）method is more bent than in the *** spectrum of the solid compound is consistent with the X-ray *** HOMO-LUMO gap in 3a（5.3 eV）indicates high kinetic stabilities of compound *** preliminary bioassay test showed that 3a exhibited good activities against Nilaparvata legen,Pseudaletia separate Walker and Aphis medicagini at 500 mg/L.

关键词： neonicotinoid synthesis crystal structure dft calculations hexahydrotriazine

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Analysis of the electronic structures of 3d transition metals doped CuGaS_2based on dft calculations

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Journal of Semiconductors 2014年第1期35卷 12-21页

作者：赵宗彦周大成易娟 Faculty of Materials Science and Engineering Key Laboratory of Advanced Materials of Yunnan ProvinceKunming University of Science and Technology

3d transition metals doped CuGaS2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS2 are investigated by using density functional theory calculations with the GGA ＋ U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS2 host. However, in the case of CuGa1-χTMχS2 （TM = Ti, V, Cr, Fe, and Ni）, there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are band thin film solar ceils. The calculated results are very well better explain them. ideal absorber material candidates for intermediated consistent with experimental observations, and could better explain them.

关键词： chalcogenides dft calculations defects electrical structure optical properties

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Investigation of radionuclide ^(60)Co(Ⅱ) binding to TiO_2 by batch technique,surface complexation model and dft calculations

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Science China Chemistry 2012年第9期55卷 1752-1759页

作者： REN XueMei YANG ShiTong TAN XiaoLi CHEN ChangLun WANG XiangKe Key Laboratory of Novel Thin Film Solar Cells Institute of Plasma PhysiesChinese Aeademy qf SciencesHefei 230031China

The interaction between radionuclides and solid/water interfaces is important to understand the physicochemical processes of radionuclides in the natural ***,the interaction of 60Co(Ⅱ) with TiO 2 in aqueous solution as a function of pH and ionic strength was studied by using batch technique combined with surface complexation model and density functional theory(dft) *** batch experimental results showed that the adsorption of 60Co(Ⅱ) was dependent on pH and independent of ionic strength,indicating the formation of inner-sphere surface complexes on TiO 2 *** results of surface complexation models and dft calculations indicated that the surface species of 60Co(Ⅱ) adsorbed on TiO 2 followed the trend:B structure(i.e.,60Co(Ⅱ) was linked to one bridge oxygen site) was the dominant surface species at low pH,and TT structure(i.e.,60Co(Ⅱ) was linked to two terminal oxygen sites) became the important surface complex at neutral and alkaline pH *** results demonstrated that a multi-technique approach could lead to definitive information on the structures of adsorbed 60Co(Ⅱ) at the molecular level at the TiO 2 /water interfaces,as well as realistic models to rationalize and accurately evaluate the macroscopic manifestations of radionuclide adsorption phenomena.

关键词： radionuclide ^60Co(Ⅱ) TiO2 interaction surface complexation model dft calculations

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Cation-induced assembly of Zn(Ⅱ),Cd(Ⅱ) and Hg(Ⅱ) coordination complexes and dft calculations to evaluate weak interactions between the helical chains

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Science China Chemistry 2011年第1期54卷 173-179页

作者： GENG WenQian LI XianLei YIN JianHui KE WeiZai HAO FuYin XU GuoYi ZHOU HongPing WU JieYing TIAN YuPeng Department of Chemistry Anhui University Hefei 230039 China State Key Laboratory of Crystal Materials Shandong University Jinan 250100 China State Key Laboratory of Coordination Chemistry Nanjing University Nanjing 210093 China

Two new coordination polymers [ZnLI2]∞ （1） and [CdLI2]∞ （2）（L： 3,6-di-（1,2,4-triazole-l-yl）-N-hexylcarbazole） were syn- thesized and their crystal structures were determined by single-crystal X-ray diffraction techniques. Complexes are both constructed with the helical chains along the 2l screw axis. The coordination bond, C-H...I weak interactions and π-π interactions play significant roles in constructing their 3D or 2D frameworks. Two different dft calculations are performed for the weak interactions between the helical chains of the three different coordination polymers （[ZnLI2]∞[CdLI2]∞, and the reported [HgLI2]∞）. The results reveal that weak interactions play important roles in these supramolecular systems of helical configuration, namely, the trend is the shorter H…I distance and π-π stacking distance, the stronger the intermolecular interactions. The photoluminescence of the complexes measured in the solid state at room temperature indicates that the emission intensity varies extensively, which can be rationalized by the heavy atom effect. helical configuration, weak interactions, dft calculations, photoluminescence

关键词： helical configuration weak interactions dft calculations photoluminescence

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Structure-activity relationships of oxime compounds as flotation collectors by dft calculations

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Transactions of Nonferrous Metals Society of China 2022年第12期32卷 4076-4087页

作者： Yu-xi LU Shuai WANG Zhan-fang CAO Xin MA Hong ZHONG Hunan Provincial Key Laboratory of Efficient and Clean Utilization of Manganese Resources School of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China

The relationships between the structure of oxime compounds(R^(1)R^(2)C=NOH,R^(1)/R^(2)=alkyl groups) with different substituents and their corresponding flotation performances were studied. The analyses of density functional theory(dft) calculations illustrated that the introduced phenyl group at the R^(1) position could enhance the acidity,while the heptyl group could effectively increase the hydrophobicity and benefit van der Waals interactions. Meanwhile,the introduced amino group at the R^(2) position could provide cationic sites to interact with negatively charged surfaces of minerals, while the introduced hydroxyl group could provide additional action sites to form stable chelates with metal ions. Based on the structure-activity relationships, structural optimization was carried out to obtain three efficient collectors, which possessed superior flotation separation performances, proving the effectiveness of the structural modification to oxime compounds in this work.

关键词： oxime compounds flotation collector dft calculations structure–reactivity relationship structural modification

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dft calculations of the Rhodium-Catalyzed Oxidative C-H Allylation of Benzamides with 1,3-Dienes by Ally-to-Ally 1,4-Rh（Ⅲ） Migration

DFT Calculations of the Rhodium-Catalyzed Oxidative C-H Ally...

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第十三届全国量子化学会议

作者： Shaojing liu Fengyue Zhao Yaping Li Shumin Han Tao Liu Zhangyu Yu School of Chemistry and Chemical Engineering Qufu Normal University Department of Chemistry and Chemical Engineering Jining University

Allylmetal species are important intermediates in organic synthesis.[1] Recently, Stamatis E. Korkis and co-workers[2] first reported allyl-to-allyl 1,4-Rh（III） migration in the oxidative C-H allylation of benzamides with 1,3-dienes which is different to the characteristic reaction we known that 1,3-transposition of the metal from one end of the allylic fragment to the *** process could serve as a valuable addition to the currently limited number of catalytic C-H functionalizations involving 1,*** a plausible mechanistic pathway has been proposed by Stamatis E. Korkis group,key issues still need to be further discussed. What is the detailed reaction mechanism? Here we would like to report our detailed density functional theory（dft） calculations on the reaction *** expect this work would help understand the detailed mechanisms and design new related reactions.

关键词： reaction mechanism dft calculations

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First Oxidation Product of Vitamin C, the Dehydro-L-Ascorbic Acid Dimer： A Study Based on FTIR-Raman and dft calculations

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Journal of Chemistry and Chemical Engineering 2011年第10期5卷 936-945页

作者： Laura C. Bichara Hernan E. Lanus Silvia A. Brandan Catedra de Quimica General. Instituto de Quimica Inorganica. Facultad de Bioquimiea Quimica y Farmacia. Universidad National de Tucuman. Ayacucho 471. 4000- S. M. de Tueuman. R. Argentina Catedra de Fisicoquimica I. Instituto de Quimica Fisica. Facultadde Bioquimica Qulmicay Farmacia. UniversidadNaeional de Tucuman. San Lorenzo 456. T4000CAN S. M. de Tucuman. R. Argentina

We studied the first oxidation product of vitamin C, the dehydro-L-ascorbic acid dimer and characterized it by infrared and Raman spectroscopies in the solid phase. The Density functional theory was used to study its structure and vibrational properties. These calculations gave us a precise knowledge of the normal modes of vibration taking into account that the molecule comprises a system of five fused rings; non planar γ-lactone and furonose rings are attached to a central dioxan ring in the twisted boat conformation. The calculated harmonic vibrational frequencies are consistent with the experimental vibrational spectra. An assignment of the observed spectral features is proposed. The shift of the band located in the infrared spectrum of the ascorbic acid from 3409 cm^-1 to 3299 cml and the remarkable increase in the band intensity at 1784 cm^-1 evidences the acid decomposition into its first product, the dehydro-L-ascorbic acid. The theoretical vibrational calculations allowed us to obtain a set of scaled force constants. The nature of the different -γ-lactone, furanose and dioxan rings and their topological properties were investigated by means of natural bond orbital and Bader＇s atoms in the molecule theory, respectively.

关键词： Dehydro-L-ascorbic acid vibrational spectra molecular structure force field dft calculations

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