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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 chemistry, Beijing {2. university, Beijing 100875, china 2. department of chemistry, Qujing {2. College, Qujing 655000, china 1. department of chemistry Beijing Normal University 100875 Beijing China 2. department of chemistry 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/6-311G* 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. 2.e2.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).

Molecular modeling and spectroscopic studies on the binding of guaiacol to human immunoglobulin

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Science china chemistry 2006年第6期49卷 550-559页

作者： HE Wenying1,2. YAO Xiaojun1, LIU Pengjun2. GAO Zhenxia2.& HU Zhide1 1. department of chemistry, Lanzhou {2., Lanzhou 730000, china 2. department of chemistry, Hainan normal {2., Hainan 571158, china 1. department of chemistry Lanzhou University Lanzhou 730000 China 2. department of chemistry Hainan Normal University Hainan 571158 China

The fluorogenic property of guaiacol was exploited for the first time to analyze the interaction with target protein as a probe by molecular modeling, fluorescence, circular dichroism (CD) and Fourier transform infrared (FT-IR) spectroscopy. Molecular docking was performed to reveal the possible binding mode or mechanism and suggested that guaiacol can strongly bind to human immu- noglobulin (HIgG). It is considered that guaiacol binds to HIgG mainly by a hydrophobic interaction and there are two hydrogen bond interactions between the drug and the residues LEU 80 and ASP 65, which is in good agreement with the results from the experimental thermodynamic parameters (the enthalpy change △H0 and the entropy change △S0 were calculated to be 65.55 kJ·mol-1 and 132.95 J·mol-1·K-1 according to the Vant’ Hoff equation). Data obtained by the fluorescence spectroscopy indicated that binding of guaiacol with HIgG leads to dramatic enhancement in the fluorescence emission intensity along with significant occurrence of efficient Frster resonance energy transfer (FRET) from the residue of HIgG to the protein bound guaiacol. From the low value of fluorescence anisotropy (r = 0.06), it is argued that the probe molecule is located in the motionally unrestricted environment of the protein. The alterations of protein’s secondary structure in the presence of guaiacol in aqueous solution were quantitatively calculated by the evidences from FT-IR and CD spectroscopes.

关键词： guaiacol, human immunoglobulin, molecular modeling, fluorescence enhancement, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD).

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 chemistry, Beijing {2. university, Beijing 100875, china 2. department of chemistry, Beihua university, Jilin 132.13, china 1. department of chemistry Beijing Normal University 100875 Beijing China 2. department of chemistry Beihua University 132013 Jilin China

The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31G* 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

Approach to synthesis of novel chiral 3-chloro-2.5H)- furanone and its application in asymmetric reactions

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Chinese Science Bulletin 2000年第8期45卷 711-716页

作者： HUANG Hui & CHEN Qinghua1. department of chemistry, Tonghua Teacher’s College, Tonghua 134002. {2. 2. department of chemistry, Beijing normal university, Beijing 100875, {2. department of chemistry Tonghua Teacher’s College Tonghua China department of chemistry Beijing Normal University Beijing China

The synthetic method of the novel chiral synthon, 5-/-menthyloxy-3-chloro-2.(5H)-furanone 5a and its application in asymmetric reactions were investigated. 5a is easily obtained in highly optical purity, and acts as a stable acceptor of Michael addition with oxygen nucleophiles in tandem double Michael addition / internal nucieophilic substitution to offer the spiro-cyclopropane derivative containing four stereogenic centers 8, which it is difficult to obtain by routine methods. The synthetic methods for 5a and 8 are reported in detail and the new compounds are identified on the basis of their analytical data and spectroscopic data, such as UV, IR, H NMR,13 C NMR, MS and elementary analysis. The absolute configuration of the interesting spiro-cyclopropanes, spiro [1-chloro-4-(/-menthyloxy)-5-oxo-6-oxa-biscyclo[3.1.0]hexane-2.3i(4’-/-menthyloxy-5’-/-menthyloxy- butyrolactone)] 8 was established by X-ray crystallography. This result can provide important synthetic strategy in synthesis of some complex

关键词： new chiral synthon. 5-l-menthyloxy-3-chloro-2.(5H)-furanone absolute configuration spiro-cyclopropane derivative containing multiple chiral centers.

A new definition of restricted Lie superalgebras

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Chinese Science Bulletin 2000年第4期45卷 316-321页

作者： WANG Ying & ZHANG Yongzheng1. department of Mathematics, Harbin Institute Technology, Harbin 150001, china 2. department of Mathematics, northeast normal university, Changchun 13002., china department of Mathematics Harbin Institute Technology Harbin China department of Mathematics Northeast Normal University Changchun China

A new definition of restricted Lie superalgebras has been given; some important results on the representation theory of restricted Lie superalgebra have been obtained.

关键词： restricted Lie superalgebra p-mapping p-semilinear mapping α-representation.

Preparation of insoluble β-CD polymer and its application to enantiomers and isomers separation

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Journal of Central South university of Technology 2001年第1期8卷 57-59页

作者： YI Jian ming 1,TANG Kuo wen 2.(1.College of chemistry and Chemical Engineering, Central South university, Changsha 410083, {2. 2.department of Chemical Engineering, Yueyang normal university, Yueyang 414000, {2.) 1. College of chemistry and Chemical Engineering Central South University 410083 Changsha China 2. department of Chemical Engineering Yueyang Normal University 414000 Yueyang China

An insoluble β-cyclodextrin polymer cross-linked with epichlorohydrin was prepared, and its structure was identified with infrared spectrum. Colloid stationary phase was prepared by dissolving the polymer in the mixed solvent of diisopropyl ether, methylene dichloride and benzene and treated for 0.5 h by ultrasonication, and then was coated on a fused silica capillary column. The optimun reaction conditions are as follows: the mole ratio of epichlohydrin to β-cyclodextrin is 12.1:1, reacting at 65 °C for 2. h. The Chromatographic performance such as column efficiency, thermal stabilities and polarity were studied, two kinds of disubstituted benzene isomers and eight pairs of enantiomers were separated on the capillary column. The results show that the β-cyclodextrin polymer is suitable for use as a capillary gas chromatographic stationary phase, and possess excellent chromatographic properties in separating enantiomers and position isomers.

关键词： insoluble β cyclodextrin polymer capillary gas chromatography enantiomer position isomer separation

A family of transitive modular Lie superalgebras with depth one

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Science china Mathematics 2007年第10期50卷 1451-1466页

作者： Wen-de LIU~(1+) Yong-zheng ZHANG~2.~1 department of Mathematics,Harbin normal {2.,Harbin 150080,china ~2.department of Mathematics,northeast normal university,Changchun 13002.,china 1. department of Mathematics Harbin Normal University Harbin 150080 China 2. department of Mathematics Northeast Normal University Changchun 130024 China

The embedding theorem is established for Z-graded transitive modular Lie superalgebras g■■■(g-1)satisfying the conditions: (i)g0■■(g-1) and g0-module g-1 is isomorphic to the natural■(g-1)-module; (ii)dim g1=2.3n(2.^2.1),where n=1/2.im g-1. In particular,it is proved that the finite-dimensional simple modular Lie superalgebras satisfying the conditions above are isomorphic to the odd Hamiltonian *** restricted Lie superalgebras are also considered.

关键词： flag, divided power algebra, modular Lie superalgebra, embedding theorem

Study on Green Residential Space Design

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IJLAI Transactions on Science and Engineering

IJLAI Transactions on Science and Engineering 2024年第1期2卷 32-37页

作者： Yu Jiang Shenyang normal university No.2.3 Huanghe North Street Shenyang 110034China

With the ever-changing nature,green ecology has become an international trend of ***,the green ecological design of residential space has become the main melody of people’s *** always implement the concept of ecological and environmental protection in the design process,attach importance to the ecological effect of residential space,carry out reasonable budget and use of environmentally friendly decorative materials,reduce the waste of materials,save money and save resources at the same time,and protect the *** the same time,people began to put their hopes on the residential space design,which made the green residential space design began to *** the bold exploration and practice of designers,the design of green residential space will be endowed with more distinctive characteristics and unique *** from the concept of green design,this paper explores the method of green space design through typical analysis.

关键词： Green Residential space Haze

Study on the two and three-parameter working stability regions of 3Y-TZP suspension

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Science china(Technological Sciences) 2006年第5期49卷 547-568页

作者： CHEN Youqiang1, 2. ZHANG Xinni3, CHEN Sha’ou3 & QI Ping3 1. department of chemistry, Qingdao {2., Qingdao 2.6071, china 2. department of chemistry, Tsinghua {2., Beijing 100084, china 3. department of Physics, Qingdao {2., Qingdao 2.6071, china 1. department of chemistry Qingdao University Qingdao 266071 China 2. department of chemistry Tsinghua University Beijing 100084 China 3. department of Physics Qingdao University Qingdao 266071 China

We determined the variation tendency of viscosity (η) at various solids load- ing (α) for 3Y-TZP suspension as a function of dispersant concentration (Cw) using vis- cosity measurement, measured the diameter of particles as a function of Cw in very dilute suspension using light scattering method, and obtained the surface features of the sedi- ment of suspension with different Cw using SEM. We also discussed the influence of the microstructure of adsorbed polymer layers on particles and their interactions in the dis- persing medium on the stability of suspension. Then two different stable states and two different unstable states for 3Y-TZP suspension were given. Accordingly, the (Cw, η), (Cw, α), and (α, η) two-parameter, and (Cw, α, η) three-parameter stability maps were con- structed. Based on the DLVO theory calculations, the dispersant concentration, particle distance (r), and interparticle potential energy (VT) maps with various solids loading for 3Y-TZP aqueous suspension were also constructed. In (Cw, r) two-parameter coordinate system, the stable motion region map for particles was established. The Cw, α, and VT,max (the highest potential energy) surface of the potential barrier map was obtained through calculation and simulation on the basis of the surfaces of Cw, r, VT maps introduced above. The (Cw, α) two-parameter stability map was then obtained from the Cw, α, VT,max map. The results showed that this theoretical map can qualitatively prove the experimentally obtained results—the existence of different dispersed states of particles in suspension system and the variation tendency of suspension stability with changing each parame- ter—were reasonable.

关键词： 3Y-TZP, suspension, stability, DLVO theory, interparticle potential energy.