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DFT Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate (Ⅰ)

china Petroleum Processing & Petrochemical Technology 2008年第1期10卷 55-62页

作者： Lü Renqing Cao Zuogang (College of chemistry and chemical engineering, china university of Petroleum (East china), Dongying 257061) College of chemistry and chemical engineering China University of Petroleum (East China) Dongying 257061 China

The density functional theory （DFT） has been employed to investigate the electronic structures ofEMIM^＋（1-ethyl-3-methylimidazolium＋）, CuCl2^-, Cu2Cl3^- and EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^- pairs. Full optimization and frequency analyses of EMIM^＋, CuCl2^-, Cu2Cl3^-, eight initial EMIM^＋-CuCl2^-, and six initial EMIM^＋-Cu2Cl3^- geometries have been carried out using Gaussian-94 software-package at 6-3 I＋G （d, p） basis set level for hydrogen, carbon, nitrogen, chlorine atoms and the Hay-Wadt effective core potential for copper atoms. The electronic structures of the lowest energy of EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^- pairs, single EMIM^＋, CuCl2^-, and Cu2Cl3^- have been comparatively studied. The calculated results showed that the optimized EMIM^＋-CuCl2^- pair conformer of the lowest energy was five ring moiety parallel to CuCl2^- plane with a distance of around 3.5,A, while EMIM^＋-Cu2Cl3^- pair conformer of the lowest energy was five ring moiety of EMIM^＋ perpendicular to Cu2Cl3^- plane with a distance of around 3.0 ,A between terminal chlorine atoms and 5-ring plane of EMIM^＋. The cohesion between cation and anion is electrostatic interaction and C-H---Cl hydrogen bonds are reinforced by charge assistance. The frequency analyses suggested that all stationary points are minimum points because of absence of imaginary frequency. The low energy of interaction caused by bulky asymmetry of EMIM^＋, and charge dispersion of cation and anion give rise to low melting point of ionic liquids EMIM^＋-CuCl2^-, and EMIM^＋-Cu2Cl3^- . The interaction energy caused by the distance between cations and anions was investigated by single point energy scan.

关键词： ionic liquid density functional theory 1-ethyl-3-methylimidazolium chlorocuprate (I)

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3D Architectures of Yttrium Tungstates:Controlled Synthesis,Growth Mechanism,and Shape-Dependent Luminescence Properties

3D Architectures of Yttrium Tungstates:Controlled Synthesis,...

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13th Asian chemical Congress

作者： XU,Lin LU,Chunliang SHEN,Jianmin HOU,Wenhua~(1*) school of chemistry and chemical engineering,nanjing university,nanjing 210093,china

In this paper,monoclinic Eu-doped yttrium tungstates with different 3D hierarchical architectures were successfully synthesized by hydrothermal *** modulation and phase selectivity can be easily realized simply by changing the pH value of the precursor *** is, waxberry-like and flower-like YWO(OH):Eu could be obtained at pH 2 and pH 3,*** Y(WO):Eu microflowers built from nanoflakes and micro-dandelions constructed by nanoplates could be yielded in ligand-free and EDTA-mediated processes at pH 5,respectively.A detailed investigation on the photoluminescence properties of different samples indicates that the optical properties of these phosphors are strongly dependent on the crystallinity and *** the samples exhibited red emissions with high color ***,micro-waxberries displayed a stronger emission and possesses a much higher color purity than YWO(OH):Eu *** through the fine adjustment of pH value of the initial solution from 3 to 2,not only a better crystallinity was obtained,but also the enhanced red color purity could be *** dandelionlike structure of Y(WO):Eu exhibited stronger red emission with higher color purity than Y(WO):Eu *** reasons responsible for the different luminescence behaviors were *** 3D architectures with unique shapes and excellent properties can be considered as good candidates for fluorescent lamps and field emission displays.

关键词： hierarchical architectures controlled synthesis luminescence color purity

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Colloidal organic carbon in Huanghe, Changjiang and Qiantang River

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Chinese Science Bulletin 1998年第11期43卷 915-917页

作者： WANG Jiangtao College of chemistry and chemical engineering, Ocean university of Qingdao, Qingdao 266003, china Callege of chemistry and chemical engineering Ocean University of Qingdao Qingdao China

Cross-flow ultrafiltration techniques have been used to separate colloidal organic carbon (COC) from natural water, and COC in three water samples that were collected from Huanghe, Changjiang and Qiantang River was determined. On average, COC comprised about 68.6% of the total dissolved organic carbon. The abundance of COC suggested that COC could play important roles in input fluxes and biogeochemistry of organic carbon.

关键词： cross-flow ultrafiltration colloidal organic carbon.

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A simple solution route to control synthesis of Fe_3O_4 nanomaterials at low temperature and their magnetic properties

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Science china chemistry 2009年第7期52卷 916-923页

作者： LIU Yi1,2, CHEN Yun1, ZENG YuPing2 & WANG ShiLong3 1 Department of chemistry and chemical engineering, Zaozhuang university, Zaozhuang 277160, china 2 Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, china 3 school of Life Science and Technology, Tongji university, Shanghai 200092, china 1. Department of chemistry and chemical engineering Zaozhuang University Zaozhuang 277160 China 2. Shanghai Institute of Ceramics Chinese Academy of Sciences Shanghai 200050 China 3. school of Life Science and Technology Tongji University Shanghai 200092 China

A series of nanostructured iron compounds including cubic Fe3O4 and orthorhombic FeOOH were synthesized via a facile low temperature (in the range of 60-100℃) solution method. In the whole process, the interaction between FeCl2·4H2O and methenamine (C6H12N4) was carried out through a reflux device under different reaction conditions such as temperature, solvent, and duration. The samples were detected by XRD, TEM, SAED, physical property measurement system, and Mssbauer spectroscopy, separately. The experiments showed that magnetic mixture nanoparticles had flake and rod morphologies, and cubic Fe3O4 took on grain nanostructure. Magnetism measurements indicated that the saturated magnetization of the as-obtained magnetic mixture was lower than that of the cubic magnetite. Mssbauer spectroscopy testified the sample consisting of cubic magnetite rather than γ-Fe2O3. In addition, a possible growth mechanism of cubic magnetic nanoparticles under different conditions was discussed.

关键词： magnetic nanoparticles cubic Fe3O4 oxidation-coprecipitation method reflux magnetic properties at room temperature Mssbauer spectrum

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Molecular-Assembly engineering

Molecular-Assembly Engineering

引用

13th Asian chemical Congress

作者： CHEN,xian LU,changsheng~* MENG,qingjin~* State Key Laboratory of Coordination chemistry,school of chemistry and chemical engineering, nanjing university,nanjing 210093,china

Based on the dithiolene chemistry,a systematic research of the transition metal coordination complexes[RBzPyR’][M(mnt)](mnt = maleonitriledithiolate) have been established,which showed novel phase- and magnetic *** switching the substituting groups on the cationic pyridinium components and relevant crystal engineering,tunable crystal architectures and sequentially inducible magnetic properties of these complexes were explored in our *** the meantime,the inclusion complexes of above-mentioned metal complexes anions with natural or semi-synthetic cyclodextrins were studied as *** primary data indicated that the optical properties of both the mnt ligands and the metal complexes were tunable or inducible upon the inclusion complexation with cyclodextrins *** switching different hosts,the induced circular dichroism spectra of these highly-symmetric guests were evidently *** addition,the conformational changes of mnt moiety upon coordinating to metal center can even be experimentally observed and ***,the purpose of tuning magnetic and optical properties of transition metal complexes is fulfilled by using the methodology of molecular-assembly engineering.

关键词： molecular-assembly engineering maleonitriledithiolate induced circular dichroism inclusion complex

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Study on Enhancement in Gibbsite Precipitation of Bayer Process under 33 kHz Ultrasound

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Journal of Materials Science & Technology 2003年第6期19卷 607-610页

作者： Jihua ZHAO and Qiyuan CHENCollege of chemistry and chemical engineering, Central South university, Changsha 410083, chinaCollege of chemistry and chemical engineering, Lanzhou university, Lanzhou 730000, china Cent S Univ Coll Chem & Chem Engn Changsha 410083 Peoples R China Lanzhou Univ Coll Chem & Chem Engn Lanzhou 730000 Peoples R China

The enhancement of gibbsite precipitation in Bayer process by 33 kHz ultrasound has been studied. From orthome-thod experiment, the optimized operating parameters of treatment under 33 kHz ultrasonic cleaner have obtained. Compared with crystallization of AI(OH)3 without treatment of ultrasound, the precipitation time is reduced by 15 h when the precipitation ratio is 45%. From the results of grain size distribution and SEM photographs of gibbsite, it is found that secondary nucleation and agglomeration could be enhanced under 33 kHz ultrasound. The products are same from comparison of X-ray powder diffraction, but the Raman spectrum of sodium aluminate solution under 33 kHz ultrasound is different from that without ultrasound.

关键词： Ultrasound Aluminium trihydroxide Precipitation

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A NOVEL SECOND-ORDER TRANSITION IN ORGANIC HYBRIDS CONSISTING OF POLYMERS AND SMALL MOLECULES

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Chinese Journal of Polymer Science 2001年第5期19卷 455-466页

作者： Chi-fei Wu Department of chemistry and chemical engineering Kanazawa university 2-40-20 Kodatsuno Kanazawa, Ishikawa 920-8667 Japan Kanazawa Univ Dept Chem & Chem Engn Kanazawa Ishikawa 9208667 Japan

A novel transition appeared above thc glass transition temperature of chlorinated polyethylene (CPE) for binaryblends of CPE and additives such as organic small molecules or oligomers. This transition was assigned to the dissociation ofintermolecular hydrogen bonds between the polymer ard additive within the edditive rich phase. Of particular interest is thata novel pyramid crystal was observed in the annealed CPE/hindered phenol blends. Another intriguing observation is thatthese polymer/small molecule blends organized by intermolecular hydrogen bonding have several potential properties, suchas shape-memorization, self-restoration, self-adhesiveness and super damping.

关键词： Organic hybrid Second-order transition Shape memory effect Damping Self restoration

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SYNTHESIS OF PURE TiO2 MESOPOROUS MOLECULAR SIEVES AND THEIR PHOTOCATALYTIC ACTIVITY

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Chinese Journal of Catalysis 1998年第6期 6-7页

作者： Dai Qing 1,2 , Li Ping 1, Miao Yuqing 1, He Nongyue 1, Yuan Chunwei 1 (1 National Laboratory of Molecular and Biomolecular Electronics, Southeast university, nanjing 210096 2 Department of chemistry and chemical engineering, Southeast university, nanjing 210096)

ＴｉＯ２ｎａｎｏｐａｒｔｉｃｌｅｓ，ｏｎｅｏｆｔｈｅｍｏｓｔｐｏｐｕｌａｒｐｈｏｔｏａｃｔｉｖｅｃａｔａｌｙｓｔｓ，ｈａｖｅｌｏｎｇｂｅｅｎｉｎｖｅｓｔｉｇａｔｅｄｆｏｒｗａｔｅｒｔｒｅａｔｍｅｎｔ［１］．Ｒｅｃｅｎ... 详细信息

ＴｉＯ２ｎａｎｏｐａｒｔｉｃｌｅｓ，ｏｎｅｏｆｔｈｅｍｏｓｔｐｏｐｕｌａｒｐｈｏｔｏａｃｔｉｖｅｃａｔａｌｙｓｔｓ，ｈａｖｅｌｏｎｇｂｅｅｎｉｎｖｅｓｔｉｇａｔｅｄｆｏｒｗａｔｅｒｔｒｅａｔｍｅｎｔ［１］．Ｒｅｃｅｎｔｓｔｕｄｉｅｓｏｎｔｈｅｐｈｏｔ...

关键词： Titanium dioxide Mesoporous material Photocatalysis 2 4 6 Trichlorophenol Degradation

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Unusual Group Migration and C(sp3)-H Activation Leading to Stable Metallacycles in the Reactions of Cp*IrS2C2B10H10 and Aryl Azides

Unusual Group Migration and C(sp3)-H Activation Leading to S...

引用

中国化学会第六届全国结构化学学术会议

作者： Wei Zhong and Hong Yan~* State Key Laboratory of Coordination chemistry,school of chemistry and chemical engineering,nanjing university,nanjing,Jiangsu 210093,china.

The thermal or photochemical reactions of CpIrSCBH(1) and aryl azides lead to C-C coupling via C(sp3)-H activation in 2 as well as the formation of C-S bonds and new-type SSN pincer ligands in 3-8 through ortho-substi...

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3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis

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Science china chemistry 2007年第4期50卷 568-573页

作者： ZHOU Peng1 & LI ZhiLiang1,2 1 College of chemistry and chemical engineering, Chongqing university, Chongqing 400044, china 2 State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082, china 1. College of chemistry and chemical engineering Chongqing University Chongqing 400044 China 2. State Key Laboratory of Chemo/Biosensing and Chemometrics Changsha 410082 China

Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary at-tempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into.

关键词： flexible comparative molecular field analysis (FCoMFA) three-dimensional quantitative structure-activity relationship (3D-QSAR) particle swarm optimization algorithm (PSO) glycogen phosphorylase inhibitor probe distribution pattern

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