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Meet Our New Editorial Board Members of Spotlights

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Chinese Journal of chemistry 2024年第16期42卷 1932-1936页

作者： Editorial Office of Chinese Journal of chemistry 不详

Editorial Board Member of *** ***,College of Materials Science and Engineering Beijing University of Chemical ***:2006-201.,B.S.,Materials Science and Engineering,Beijing University of Chemical Technology.201.-201.,Ph... 详细信息

关键词： Spotlight Editorial Board

Meet Our New Associate Editors

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Chinese Journal of chemistry 2024年第11期42卷 1319-1321页

作者： Editorial Office of Chinese Journal of chemistry 不详

Associate Editor Dehui Deng Professor The State Key Laboratory of Catalysis Dalian Institute of Chemical Physics,Chinese Academy of Sciences,China(+86)041.-82463870,dhdeng@***,https:/***/.Education:2003-2007 B.S.,Light Industry Engineering and National Economy Management,Sichuan University.2007-201. Ph.D.,Physical chemistry,Dalian Institute of Chemical Physics,Chinese Academy of Sciences(Supervisor:*** Bao and *** Pan).

关键词： Dalian Economy Associate

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

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Science China chemistry 2004年第5期47卷 373-380页

作者： SUN Chengke1.2, ZHAO Hongmei1.& LI Zonghe1.1. department of {1., Beijing Normal University, Beijing 1.0875, China 2. department of {1., Qujing Normal College, Qujing 655000, China 1. department of {1. Beijing Normal University 100875 Beijing China 2. department of {1. Qujing Normal College 655000 Qujing China

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1.method with partial optimization, the density function theory B3LYP/6-31.G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states, which were further confirmed by the vibrational analysis. The obtained results show that the re- action process of the two-bond (three-body) simultaneous cleavage Me2(CN)C─ N=N─ C(CN)Me2? 2Me2(CN)C?+N2 is much more favorable than the reaction process of the two one- bond asynchronous cleavage Me2(CN)CN=N─C(CN)Me2 ? Me2(CN)CN=N?+ Me2(CN)C?? Me2(CN)C?+ N2. It was suggested that the electron shrinking effect of double bond (─N=N─) in AIBN and the stabilities of the Me2(CN)C?radical as well as N2 molecule are main factors of leading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

关键词： azoisobutyronitrile, radicals, thermal decomposition, density function theory (DFT).

Theoretical study on the reaction mechanism of(CH_3)_3CO+CO

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Science China chemistry 2005年第1期48卷 18-24页

作者： ZHAO Hongmei1.2,3, SUN Chengke1.4, ZHANG Rongchang3, XI Hongmin3 & LI Zonghe1.1. department of {1., Beijing Normal University, Beijing 1.0875, China 2. The Laboratory of Molecular Reaction Dynamics, Institute of {1., Chinese Academy of Sciences, Beijing 1.0080, China 3. department of {1., Beihua University, Jilin 1.201., China 4. department of {1., Qujing Normal University, Yunnan 655000, China 1. department of {1. Beijing Normal University 100875 Beijing China 2. The Laboratory of Molecular Reaction Dynamics Institute of Chemistry Chinese Academy of Sciences 100080 Beijing China 3. department of {1. Beihua University 132013 Jilin China 4. department of {1. Qujing Normal University 655000 Yunnan China

The reaction mechanism of (CH3)3CO with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3LYP/6-31.* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31.+G** level. The results show that the reaction is multi-channel and the reaction of (CH3)3CO radical with CO mostly produces (CH3)3C + CO2. The reaction could play a role in eliminating air pollution.

关键词： DFT, B3LYP, (CH3)3CO, radical.

Theoretical study on the reaction mechanism of (CH3)3CO(.) radical with NO

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Science China chemistry 2004年第4期47卷 289-294页

作者： ZHAO Hongmei1.2, LIU Kun1. SUN Chengke1.& LI Zonghe1.1. department of {1., Beijing Normal University, Beijing 1.0875, China 2. department of {1., Beihua University, Jilin 1.201., China 1. department of {1. Beijing Normal University 100875 Beijing China 2. department of {1. Beihua University 132013 Jilin China

The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31.* level. The results show that the reaction is multi-channel in the single state and triplet state. The potential energy surfaces of reaction paths in the single state are lower than that in the triple state. The balance reaction: (CH3)3CONO(CH3)3CO?+NO, whose potential energy surface is the lowest in all the reaction paths, makes the probability of measuring (CH3)3CO? radical increase. So NO may be considered as a stabilizing reagent for the (CH3)3CO? radical.

关键词： (CH3)3CO. radical DFT reaction mechanism NO

Density functional study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine

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Science China chemistry 2006年第4期49卷 296-307页

作者： LI Ming1. ZHENG Wenxu2 & TIAN Anmin2 1. department of {1., Southwest-China Normal University, Chongqing 40071., China 2. department of {1., Sichuan University, Chengdu 61.064, China 1. department of {1. Southwest-China Normal University Chongqing 400715 China 2. department of {1. Sichuan University Chengdu 610064 China

The enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine is discussed by the density functional theory (DFT) method. The main intermediates and transition states for this reaction are optimized completely at the B3LYP/6-31.(d) level, and the transition states are verified by vibrational modes. As shown, the chirality-controlled steps for this re- action are the hydride transfer from borane to carbonyl carbon and oxime carbon of keto oxime ether, and the chirality for the reduced products is determined in these two reaction steps. In all examined reaction paths, the first hydride is transferred via a six-membered ring and the second hydride via a five-membered ring or a four-membered ring.

关键词： keto oxime ether, oxazaborolidine, enantioselective reduction, DFT.

Distribution of actinomycetes in oil contaminated ultisols of the Niger Delta(Nigeria)

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Journal of Environmental Sciences 2000年第3期12卷 296-302页

作者： J.P. Essien 1. E. D. Udosen 2 (1. department of Microbiology, University of Uyo, Nigeria 2. department of chemistry and Biochemistry, University of Uyo,Nigeria) department of Microbiology University of Uyo Nigeria department of {1. and Bio{1. University of Uyo Nigeria

The distribution of actinomycetes in oil contaminated sandy loam ultisols of the Niger Delta region of Nigeria was studied to aid in understanding the effect of hydrocarbons on indigenous microbial population in tropical soils. The average total counts of actinomycetes in all the oil samples analysed was 1. 3 cfu/g. Higher counts of actinomycetes were observed during the dry season than during the wet season. The counts of hydrocarbonoclastic actinomycetes correlated positively with the total count of actinomycetes. The actinomycetes were generally restricted to the top soil(0—1. cm soil depth) although a seemingly deeper(down to 40 cm soil depth) distribution was noticed in the dry season. The isolates included oil degrading species of Actinoplanes, Norcadia, Streptomyces and Streptosporangium. Their high oil utilization ability indicates their positive potential and role in the bioremediation of oil spilled soils.

关键词： actinomycetes oil contaminated ultisols

Mass spectrometry analysis of melanoma related O-glycans in sera

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Science China chemistry 2010年第4期53卷 807-811页

作者： BAI Chen1.4, WU Gang1.& ZHAO Liang2,3 1.0} of Life Science, Fudan University, Shanghai 200433, China 2department of chemistry, Fudan University, Shanghai 200433, China 3Institutes of Biomedical Sciences, Fudan University, Shanghai 200433, China 4department of Food Science, Shanghai Business School, Shanghai 200235, China 1. department of Life Science Fudan University Shanghai 200433 China4. Department of Food Science Shanghai Business School Shanghai 200235 China2. Department of Chemistry Fudan University Shanghai 200433 China3. Institutes of Biomedical Sciences Fudan University Shanghai 200433 China

Glycomics comparison was carried out by screening melanoma serum biomarkers between C57 mice with and without B1. implanted. O-glycans were released from 1. μL sera by β-elimination, purified by Graphitized Carbon Cartridge Solid Phase Extraction (GCC-SPE) and analyzed by MALDI-QIT-TOF-MS. MS raw data were acquired and exported by Launchpad software. MATLAB was then applied for further data analysis. 1. Glycans were considered to have stable changes after B1. implantation and 5 of them were under structural analysis via MS/MS.

关键词： mass spectrometry glycomics melanoma biomarkers

Recent studies on chemistry of novel μ-CO-containing butterfly Fe/E (E=S,Se,Te) cluster salts

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Science China chemistry 2009年第1期52卷 1-14页

作者： SONG LiCheng department of {1., State Key Laboratory of Elemento-Organic {1., Nankai University, Tianjin 300071. China 1. department of {1. State Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin 300071 China

This article describes recent developments in chemical study on a series of butterfly-shaped μ-CO-containing Fe/E (E = S, Se, Te) cluster salts. These salts include eleven novel cluster anions, which are the single butterfly one μ-CO-containing [(μ-RE)(μ-CO)Fe2(CO)6]- (A), the double butterfly two μ-CO-containing {[(μ-CO)Fe2(CO)6]2(μ-EZE-μ)}2- (B, E = S; C, E = Se), the triple butterfly three μ-CO- containing {[(μ-CO)Fe2(CO)6]3[(μ-SCH2CH2)3N]}3- (D), {[(μ-CO)Fe2(CO)6]3[1.3,5-(μ-SCH2)3C6H3]}3- (E), {[(μ- CO)Fe2(CO)6]3[(μ-SCH2)3CMe]}3- (F), the double butterfly one μ-CO-containing {[(μ-CO)Fe2(CO)6] [Fe2(CO)6][(μ-SCH2)3CMe]} - (G) derived in situ from F, the quadruple butterfly four μ-CO-containing {[(μ- CO)Fe2(CO)6]4[1.2,4,5-(μ-SCH2)4C6H2]}4- (H), the triple butterfly two μ-CO-containing {[(μ-CO)Fe2(CO)6]2 [Fe2(CO)6][1.2,4,5-(μ-SCH2)4C6H2]}2- (I) derived in situ from H, the quadruple butterfly four μ-CO-con- taining {[(μ-CO)Fe2(CO)6]4[(μ-SCH2)4C]}4- (J), and the triple butterfly two μ-CO-containing {[(μ-CO)Fe2 (CO)6]2[Fe2(CO)6][(μ-SCH2)4C]}2- (K) derived in situ from J. This article describes not only the synthetic methods for formation of such anionic cluster (A-K) salts, but also their novel reactions leading to various new types of butterfly Fe/E cluster complexes. All these findings described in this article are important both theoretically and practically.

关键词： butterfly cluster synthesis structure reaction mechanism