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    24 August 1994, Volume 15 Issue 8
    Articles
    Synthesis and Crystal Structure of a Heteronuclear Complex of Neodymium-Yttrium with Glutamic Acid
    WANG Xiao-Qing, JiN Tian-Zhu, JIN Qing-Ri, XU Guang-Xian, ZHANG Shi-Wei
    1994, 15(8):  1105-1109. 
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    The complex, [Nd4/3Y2/3(Clu)2(H2O)8)4](ClO4)16·10H2O was synthesized in aqueous solution and its crystal structure was determined by X-ray diffraction method. The crystal is monoclinic with space group P21.The cell parameters are:α=1.1037(5)nm, b=1. 6710(5)nm, c=2.0086(10)nm, β=102.80(4)°, V=3.612(3)nm3, Z=1, Dc=2.0799/cm3. The final Ris 0.058.The complex molecule is an infinite layer built from binuclear polymer. For each central position, the occupation ratio of Nd and Yare 2/3 and 1/3, respectively.The carboxyl group of each glutamic acid that is far from NH2 is coordinated in terms of tridentate with the central ions by a bridging oxygen atom.So the coordination number is 9, forming a trigontetradecahedron arrangement.
    Studies on Solid State Reactions of Coordination Chemistry(LXV)─The Solid State Reactions of Copper Acetate Monohydrate with Schiff Bases at Room Temperature
    LIN Jian-Jun, ZHENG Li-Min, Fu Yan, XIN Xin-Quan
    1994, 15(8):  1110-1113. 
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    The solid state reactions of Cu(Oac)2, H2Owith two schiff bases:o-[(o-hydroxybenzylidene)amino] pyridine(HSAPy)and o-[(o-hydroxybenzylidene)amino ] phenol (H2SAP) have been investigated at room temperature.The solid products were characterized by means of elemental analysis, XRD, DTA, UVand magnetic susceptibility. The activation energies, obtained by employing isothermal electrical conductivity method, increase in the order:H2SAP(35. 25KJ/mol<HSAPy(82. 31KJ/mol).The effect of the structures of ligands on the solid state reaction is discussed.
    Studies on Phase Equilibrium of ternary System Zn(ClO4)2-DAPTU(MAPTU)-H2O at 30℃
    WANG Zhi-Yin, TANG Zong-Xun, CHEN Kai-Xun, GUO Zhi-Zhen
    1994, 15(8):  1114-1118. 
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    The solubilities and the refractive indexes of saturated solutions of the title system at 30℃ were studied and the corresponding solubility diagrams and refractive index diagrams were constructed. All the solubility curves and refractive index curves of the two systems consist of three branches, corresponding to DAPTU(N, N′-diantipyrylthiourea)or MAPTU (N-methyl-N'-antipyrylthourea), ZnL2(ClO4)2·nH2O(L=DAPTU, n=2;L=MAPTU, n=0) and Zn(ClO4)2·6H2O, respectively. The ternary compounds and binary compound formed in the title systems are new compounds reported for the first time in this paper.They are incongruously soluble in water. They were characterized by chemical analysis and elemental analysis, IRspectra and TG-DTG.In the Zn(DAPTU)2(ClO4)2·2H2O, DAPTUacts as a neutral bidentate ligand coordinating through carbonyl O, and in the Zn(MAPTU)2(ClO4)2, MAPTUacts as a neutral bidentate ligand coordinating through O, S.The perchlorate ion is not coordinated to the Zn2+.The probable coordination number of Zn2+ is 4.
    Synthesis and Antitumor Activity of Cyclopentadienyl Titanium(Ⅳ),Zirconium(Ⅳ) Fluorouracil Complexes
    AI Hai-Ma, ZHOU Yao-Kun, ZHOU Mei-Hua
    1994, 15(8):  1119-1123. 
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    Twenty of the 5-fluorouracil titanium(Ⅳ), zirconium(Ⅳ)complexes of type(RCp)M(Opm)2Cl, (RCp)2M(Opm)Cl and (RCp)Ti(Opm)Cl2(OPm=(19940804-1119-1.jpg)X=O, S) have been prepared by the reaction of dichloro bis(cyclopentadinyl)or(methylcyclopentadinyl)titanium and zirconium and trichlorocyclopentaclinyl or methylcy-clopentadienyl titanium with 2-methoxy-5-fluorouracil and 2-methylthio-5-fluorouracil, which have antitumor activities respectively in toluene at 110 ℃.All the complexes have been characterized by elementary analysis, 1H NMRand IRspectra.The antitumor activities against Ehrlich ascites carcinoma in mice were observed.
    Synthesis,Characterization of Water Soluble Porphyrin and Its Photosensitization Behavior
    YANG Guo-YU, WANG Qin-Min, ZHANG Jie, YU Lian-Xiang, CAO Xi-Zhang
    1994, 15(8):  1124-1127. 
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    The title comlexes, meso-tetrakis( 4-dimethylsufonatopropylanilino)metalloporphyrins[abb., Metps, Me=H2, Zn(Ⅱ), Cu(Ⅱ), Ni(Ⅱ), Mn(Ⅱ/Ⅲ), Co(Ⅲ)]were synthesized in acetic acid solvent and characterized by UV-visble, IRspectra and elemental analyses.The electron transfer bewteen triethanolamine(TEOA) and methylviologen(MV2+) was photosensitized by the metalloporphyrins excited by visible light in DMSOsolution contining 25%(V/V) water at room temperature. The results show that Zn(Ⅱ)TPSis the best photosensitizer in all of MeTPS.
    Studies on Properties of Tiny Decompressed Column Chromatography in Separation and Enrichment of Trace Uranium
    GONG Zhi-Xiang, SONG Jin-Ru
    1994, 15(8):  1128-1131. 
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    Popular column chromatography suffers some disadvantages such as easy-leaking, great elution volumn and time-consuming.The properties of a tiny decompressed column with P350 levextrel resin in separation and enrichment of uranium are investigated for the first time.The column void volumn is minimized by pumpdown before each elution in order to reach high column performance.The results show that the height equivalent to a theoretical plate(HETP)of the tiny decompressed column(3mm)is reduced 149 times in comparison with popular one, and the elution volume is only 1 mL.
    Piezoelectric Crystal Sensor Array Used for Determination of Ethanol Vapor in Mixtures
    WANG Shi-Hua, CAO Zhong, WANG Bin-Feng, LIN Hui-Gai, YU Ru-Qin
    1994, 15(8):  1132-1135. 
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    An array containing 9 piezoelectric crystal sensors is used for the qualitative and quantitative analysis of ethanol vapor mixtures.The data obtained from the array have been treated by using stepwise discrimination algorithm and principal component regression.The array can successfully discriminate between ethanol containing mixture and the mixtures without ethanol.It can be predicted the conc.of ethanol vapor in oganic solvent mixtures
    Voltammetric Study on Nickel(Ⅱ) Complex of meso-Tetra-(4-N-methylpyridyl) porphyrin in Aqueous Solution
    HOU Jian-Min, GAO Xiao-Xia
    1994, 15(8):  1136-1139. 
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    The electrochemical behavior of nickel(Ⅱ)complex of meso-tetra(4-N-methylpyridyl)porphyrin(TMPyP):in aqueous solution has been investigated by cyclic voltammetric, stripping voltammetric and chronocoulometric techniques. Areductive complex wave exhibited at -1.0 V(vs. Ag/AgCl)in ammoniacal buffer solution(pH=9.0) may be attributed to the six-electron transfer reduction of both Ni(Ⅱ) and TMPyPin the complex.It has heen demonstrated that Ni(Ⅱ)in the complex is reduced to Ni(0).It was observed that no significant influence upon the cyclic voltammograms of NiTMPyPby the dissolved oxygen as compared with Mn2+, Fe2+, Co2+ metalloporphrins.
    The Theory of Cyclic Voltammetric Reversible Wave at Polyaniline Thin Film-Coated Electrode and Its Experimental Verification
    YIN Bin, SUN Qiang, ZHANG Zu-Xun
    1994, 15(8):  1140-1145. 
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    The theoretical equation of reversible wave in cyclic linear sweep voltammetry on polyaniline thin film-coated electrode is described. The characters of the voltammogram curves are discussed in detail.Polyaniline films were deposited on the Pt electrode by oxidative polymerization of aniline at 0.010.10 mA/cm2 in 2.0 mol/L HCl solution containing 1.09mol/Lmonomer. It has been found that the polyaniline film prepared in this manner was homogeneous and uniform in its thickness.In order to examine the validity of the equation, experimental studies were carried out at the PANIthin film-coated electrode in 10mol/L HCl solution.The observed results are in good agreement with the theoretical ones.
    Microanalysis of Cobalt by the Solid Surface Chemiluminesence Technique
    ZHANG Zhu-Jun, YANG Wei-Ping, LU Jiu-Ru
    1994, 15(8):  1146-1148. 
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    Asolid surface chemiluminescence method using the filter paper with anti-permeate barrier as a solid substrate to measure cobalt based on luminol-H2O2-Co(Ⅱ)system is described. The chemiluminescence characteristics of cobalt(Ⅱ) on the solid surface is investigated. The linear range for cobalt is 0.11000 ng. The detection limit is 8 pg/spot, and the relative standard deviation for 0. 1 ng cobalt is 7.2%(n=11). The present method has been successfully applied to the microanalysis of cobalt in the monomineral and steel.
    Spectral Interference to Sulphur from Matrix Elements in ICP-AES
    LU Han-Bing, ZHANG Bao-Jun, WEI Lu-Xian
    1994, 15(8):  1149-1151. 
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    The spectral interferences to sulphur from 16 elements(Sm, Er, Yb, La, Y, Ba, Se, Cr, Tb, Zn, Fe, Cu, Cd, K, Na and P)were studied.It was found that there were interference lines from above mentioned 16 elements at 182. 036 nm±0. 035 nm. So far the spectral interference to sulphur from matrix elements in the region of wavelength shorter than 200 nm has been seldom reported for inductively coupled plasma(ICP) source. Our results show that if the wavelength difference between interference line and analytical line is equal to or less than 0.002nm, a severe spectral overlapping interference will he seen.The results can be made use of in determining sulphur in 16 matrix elements mentioned above andavoid the spectral interference from them.
    Investigation of the Gradient Effect of a New-Kind of Gradient Loaded GC Column
    XU Hong-Sheng, HONG Hui
    1994, 15(8):  1152-1154. 
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    Anew kind of GCcolumn which possesses a tangential gradient in partition ratio was designed.The gradient effects of the tangential column on retention time were investigated.The theoretical equation of the gradient effect was derived. The practical result shows that the gradient effect of retention time on experimental value agrees with calculated value. Since liquid phase on the tangential column is distributed properly, a better gradient effect was obtained and the weakness of the exponential column was overcomed, the tangential column is an ideal column.
    Studies on the Basic Assisted Decomposition of α,α-Dioxo(Ester)Ketene Dithioacetals
    ZHANG Shu-Jia, LIU Qun, ZHU Zai-Ming, ZHANG Chang-Shan, HUANG Hui
    1994, 15(8):  1155-1158. 
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    Afacile method for the synthesis of β, β-dialkylthioacrylate is described in this paper. The title compounds 1 prepared easily in nearly quantitive yields from corresponding β-dicarbonyl substrates were decomposed to give compounds 2, assisted by either potassium ethylthioate or sodium(potassium)alkoxide.As shown by the experiments, the former base is very effective, the yields of 2 reach to the range of 66%─98%.The decomposition was proposed to proceed via the Contra-Claisen condensation process in mechanism. This route is common, convenient and is the first example for the synthesis of the compounds 2 with different thioacetal groups in high yields.
    Synthesis of Lariat Ethers Containing Sulfur Donor Atoms in the Side Arms
    WANG De-Fen, YU Jun-Biao, Hu Jia-Xin, JIANG Yan-Hao, HU Hong-Wen
    1994, 15(8):  1159-1162. 
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    Five new bibracchial lariat Ethers(double armed diaza crown ethers)containing sulfur donor atoms in the side arms were synthesized in 37%─72%yield by treating the acetonitrile solution of diaza-18-crown-6 with 2-chloroethyl alkyl sulfide, 2-chloro allyl sulfide, [2-(2-chloroethyl)thioethyl]alkyl sulfide in the presence of anhydrous sodium carbonate.The corresponding lariat ethers(single armed diaza crown ethers) were obtained simutaneously in 13%─37%yield. Therefore this is a facile method for the synthesis of single armed diaza crown ethers.
    Synthesis and Fungicidal Activity of 1,4-Pentadien-3-ones Containing Azolyl Groups
    HUANG Wen-Fang, HUANG Long-Xiang, TONG Kai-Fa, ZHUANG Nong-Bo, WU Tian-Jie
    1994, 15(8):  1163-1167. 
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    Thirty-six new 1, 4-pentadien-3-ones containing azolyl groups were synthesized from simple aromatic aldehydes in three steps.Their structures were identified by spectroscopic and elementary analysis.The fungicidal test showed that the activity was related to the type and number of the azolyl groups.
    Studies on the Synthesis of Glycosides(Ⅳ)─Synthesis of N-Glucuronides of 5-Fluorouracil and Their Antitumor Activities
    SUN Chan-Jun, WANG Yi-Gui, CHEN Zai-Cheng, XUE Peng, HU Wei-Feng, XU Bei-Li, ZHAO Yao-Ran, WANG Mei-Ling
    1994, 15(8):  1168-1171. 
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    O-Alkyl-3-N-(methyl 2′, 3′, 4′-tri-O-acetyl-β-D-glucopyranuronate-1′-yl)-5- fluorouracil 3e-c were synthesized by condensation of methyl 2, 3, 4-tri-O-acetyl-1-bromo-1-deoxy-α-D-glucopyranuronate 1 with 2-O-alkyl-5-fluorouracil 2a(or 2b, 2c ) under phase transfer catalysis. Deacetylation of compounds 3a-c with sodium methoxide in methanol gave 2-O-substituted-3-N(methyl β-D-glucopyranuronate-1′-yl)-5-fluorouracil 4a-c respectively. After the treatment of compounds 3a-c with ammonia in methanol 2-O-substituted-3-N-(β- D-glucopyranuronamide-1′-yl )-5-fluorouracil 4e-cwere obtained. Debenzylation of 3a, 4a and 4a′ by catalytic hydrogenolysis with 10%palladium-carbon in methanol gave 3-N-methyl 2′, 3′, 4′-tri-O-acetyl-β-D-glucopyranuronate-1′-yl)-5-fluorouracil 6a, 3-N-(methyl β-D-glucopyranuronate-1′-yl) -5-fluorouracil 5a and 3-N-(β-D-glucopyranuronamide-1′-yl )-5-flurouracil 5a′. All the synthesized compounds are new glycosides.The preliminary antitumor test showed that 4b and 4b′demonstrated excellent inhhitory effect on mice bearing S-180, with inhihitory rate of 78.8%(P<0.01>)and 57.3%(P<0. 01>)respectively.
    Study on Physical-Chemical Characterization of Incluion Compounds of Garlic Oil With β-Cyclodextrin
    MA Xue-Yi, LI Xiao-Ming, PAN Hui-Ping, CNEN Yao-Zu
    1994, 15(8):  1172-1174. 
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    Inclusion compounds of Garlic oil with β-cyclodextrin(β-CD) have been prepared. The Garlic essential oil is consilience between the natural and inclusion compounds which were demonstrated by capillary GCand TLC, X-ray indicated the internal molecular instructions of inclusion compounds are changed. The hydrolysis rate and free rate at different temperatures are also evaluated.
    Studies on the Volatile Oil Composition of Rhodiola Using GC/Ms/DS and GC/MS/DS
    YAN Ji-Chang, ZHANG Hong, XU Shao-Min, WEI Yong-Di, YAN Xue
    1994, 15(8):  1175-1177. 
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    This paper introduces the approach of using gas chromatograph-mass spectrometer-computer(GC/MS/DS)and gas chromatograph-infrared spectrometer-computer(GC/MS/DS) in the determination of the volatile oil composition of the valuable medical herb Rhodiola grown in Changbai Mountain area.In the volatile oil of cultivated Rhodiola 24 compounds were respectively determined, among which 15 compounds were identified by both methods.So the two methods proved to be a reliable way to a rapid determination of complicated mixture of organic compounds.
    Synthesis and Characterization of Triphenyltin Aryloxyacetates
    LIU Bao-Dian, BAO Ming, ZNANG Jing-Ping
    1994, 15(8):  1178-1180. 
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    Fourteen triphenyltin aryloxyacetates were synthesized by the reaction of triphenyltin hydroxide and corresponding aryloxyacetic acids in dry benzene.The IR, 1H NMR, 13C NMRand XPSspectra of these compounds were studied. The data of IRand XPSindicate that these compounds are polymeric organotin compounds containing pentacoordinated tin atom.EC50 data for the compounds showed that they have a good biological activity.
    Computing Classical Trajectories of Model Molecule A2B by Symplectic Algorithm
    LI Yan-Xin, DING Pei-Zhu, WU Cheng-Xun, JIN Ming-Xing
    1994, 15(8):  1181-1186. 
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    Classical trajectories of model molecule A2B are calculated by means of both Symplectic and Runge-Kutta algorithms. The comparisons beween the results of the two are illustrated by figures. Further analyses indicate : Within the whole domain of time that should be considered by micro chemical reaction dynamics, the trajectories calculated from symplectic algorithm are always identical with physical analysis, but those from Runge-Kut-ta's are irregular and unpredicatable. Moreover, computation of classical trajectory by symplectic algorithm instead of traditional numerical approaches may critically improve classical trajectory method in chemical reaction dynamics.
    Valence Bond Studies of Several Substituted Benzenes Ph--X(X=F,OH,NH2)
    MO Yi-Rong, WU Wei, ZHANG Qian-Er
    1994, 15(8):  1187-1189. 
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    Bonded tableau unitary group approach (BTUGA)is applied to calculating and analyzing the phenomenon of electron delocalization in three substituted benzenes, C6H5F, C6H5OH and C6H5NH2.Discussions to the valence bond descriptions of the above systems are presented, and the delocalization energies of the substituted groups are also calculated.The results show that there is a direct relationship between the percentage of the ionic structural weights and the delocalization energy, namely the more the ionic structural weights, the bigger the electron delocalization energy from the substituted group to the benzene..
    The Effect of 2,2,3,3,4,4,4-Heptafluorobutanol on Surface Activity and Counterion Binding Degree of Cationic Surfactants C10H21N(CH3)3Br and C12H25N(CH3)3 Br Aqueous Solutions
    DING Hui-Jun, GU Yan-Liang, ZHANG Lan-Hui, ZHAO Guo-Xi
    1994, 15(8):  1190-1194. 
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    The surface and micelle properties of C10H21N(CH3)3Br/C3F7CH2OH and C12H25N (CH3)3Br/C3F7CH2OH aqueous solutions are investigated by surface tension and electromorive force methods. The results show that the surface activity of solution is increased and the counterion binding degree of micelle is decreased when C3F7CH2OH is added into cationic surfactant aqueous solution. The latter differs from that of anionic surfactant/C3F7CH2OH systems, which should be due to the acidity of C3F7CH2OH.
    Synthesis of(Sr,Ba)1-xEuxTiO3 at High Pressure and High Temperature and Its XPS study
    LI Li-Ping, WEI Quan, REN Xiao-Lin, YAO Zhi-Guo, JIANG Chuan-Bin, SU Wen-Hui
    1994, 15(8):  1195-1198. 
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    The high pressure and high temperature method was first used to synthesize the compounds of Sr1-xEuxTiO3(x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5) and Ba0.3Eu0.7TiO3.The analysis of X-ray diffraction shows that all of the samples are in single phase and belong to cubic system.The measurement of XPSindicates tht there is a mixing valence of Eu(Ⅱ) and Eu(Ⅲ);and the interaction between Sr ion and oxygen anion was influenced by doping Eu3+and the binding energy of Sr is increased with x increasing.
    A Study of Surface Conversion of Mo03 on γ-A1203 in Physical Mixtures by TDPAC
    SUN Gui-Da, YU Ting-Yun, YAN Fu-Shan, REN Li-Guo, NI Xin-Bo
    1994, 15(8):  1199-1203. 
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    The nuclear ctuadrupole interaction of 99Mo(β-)99Tc in calcined MoO3/Y-A1203 mixtures was measured by time differential perturbed angular correlation (TDPAC) and used for studying the surface conversion of MoO3 on γ-Al2O3 during thermal treatment. MoO3 on γ-Al203 surface can be conveted to Mo7O246- (HM)-like Mo species, which can be further converted to the precursor of the active HDS sites (surface polymolybdate species) via the intermediate MoO2(OH)2 formed at high temperature. Water vapour with the suitable amount, the time period and temperature of thermal treatment increasing are in favour of the transfor-mation of MoO3. The presence of excess water vapour inhibits the transformation and with-out water vapour, MoO3 is difficult to be converted.
    Structure and Spectral Properties of RE3+(RE=Eu,Tb,Pr,Sm)in La-Nb(Ta) Complex Bromoxide
    ZHOU Shi-Hong, ZHANG Jing-Jun, ZHANG Si-Yuan
    1994, 15(8):  1204-1206. 
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    Aseries of compounds, REO0.06La0.94M2O6Br(M=Nb, Ta;RE=Eu, Tb, Pr, Sm), have been synthesized by solid reaction method at high temperature, and their excitation and emission spectra have been measured. The Eu3+, Tb3+, Pr3+ and Sm3+in La-Nb(Ta)complex bromoxide showed the characteristic excitation and emission lines at room temperature.However, the spectral properties at Nb compounds are lightly different from that Ta compounds.
    Thermokinetic Research of Consecutive Quaternizations
    LIU Jing-Song, ZENG Xian-Cheng, DENG Yu, TIAN An-Min
    1994, 15(8):  1207-1209. 
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    The consecutive quaternization between N, N, N', N'-tetramethyl-1, 3-propylenediamine and bromobutane in DMFand DMSOat 25.0℃, 35. 0℃ and 45.℃was studies with thermokinetic method. Rate constants of two steps were calculated, and activation energies and activation free-energies were obtained. The influences of temperature and solvent on the reaction kinetics have been discussed, which is considered to be important for the elucidation of the formation mechnism and the choice of synthetic conditions of ionene polymers.
    Studies on the Correlation of Bond Effect and Thermodynamic Property of Carbonates
    DAI Zhang-Wen, DAI Xiao-Hong
    1994, 15(8):  1210-1213. 
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    An influence of bond structure factors containing ionic charge, coordination radius and electron configuration etc. on the thermodynamic property of carbonates is investigated by means of the bond parameter function CASP scale.Anew method for predicting the standard formation free energy of the carbonates is established, and the△Gf0 values of some carbonates are calculated, the results are in good agreement with the relative values from literatures. There are some△Gf0 values of the carbonates in literatures, which seem to be unusual and are also discussed in this paper.
    Ab Initio Calculations on Ih Symmetry Boron and Carbon Clusters(Ⅱ)─The Electron Structure and Stability for C12B20,C12B20H32 and Its Cations
    ZHANG Ming-Yu, YU Wei-Zhou, LI Xiao-Tian
    1994, 15(8):  1214-1216. 
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    Based on the calculations for B32H322- and so on , the ab initio calculations are continuously performed for C12B20 , C12B20H32 and its cations by using Gaussian basis sets of double zeta quality for valence orbital. Their thermal stabilities, bonding characters and reactivities of accepted electrons are discussed by comparing with the calculated results of C2B30, B32 and B32H322-.
    Effect of Trichloroacetic Acid on the Electronic Spectra of Bacteriorhodopsin
    Fu Xue-Qi, WANG Jin-Dui, ZHU Jun, WANH De-Jun, LI Tie-Jin, CAO Jun-Wei, WNAG Yu-Lin, CHEN Shu-Yun
    1994, 15(8):  1217-1219. 
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    Akind of protein denaturant─CCl3COOH was used to change the microenvironment of bacteriorhodopsin gradually and resulted in bacteriorhodopsin denaturation finally.The surface photovoltage spectrum, adsorbance spectrum, circular dichroism spectrum and fluorescence spectrum were determined during the processes of changing the microenvironment of bacterorhodopsin, and the effect of trichloroacetic acid on the electronic spectra of bacteriorhodopsin was discussed.
    A Theoretical Study of the Ro-vibrational Excited States for Triatomic Molecules
    Xie Dai-Qian, Yan Guo-Sen, Tian An-Min
    1994, 15(8):  1220-1221. 
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    In this paper, we present a two-step variational procedure to solve the ro-vibrational problems for triatomic molecules using the transformed internal valence coordinates, which are just the symmetrized internal coordinates for an AB2 molecule. The first step is the solution of a series of secular problems depending on K, which is the projection of the total angular momentum onto the body-fixed z-axis.The solution of these secular problems are technically the same process as solving a pure J=0 vibrational problem. In the second step, we use the Nlowest eigenfunctions obtained in the first step to construct the ro-vibrational Hamiltonian matrix and suggest an efficient diagonalization method to diagonalize this matrix. The ro-vibrational energy levels of H2O molecule for J≤20 on the potential energy function fitted by Jensen are calculated and compared with the observed values and some theoretical results to test the procedure. It is shown from this application that the variational procedure described in this paper is efficient for the calculation of the higher ro-vibrational energy levels of a triatomic molecule, especially for an AB2 molecule.This variational procedure is very suitable for a series of Jcalculations.
    Simulation Studies on Diffusion-Limited Aggregation and Viscous Fingering
    GU Jian-De, TIAN An-Min, YAN Guo-Sen
    1994, 15(8):  1222-1224. 
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    Arandom growth mechanism is proposed to simulate viscous fingering.The simulation is compared with the other similar random-walk results and with the real viscous fingering patterns. The splitting is discussed and the influences of anisotropy on dendritic growth are investigated.
    Determination of the Thermodynamic Functions of the Reactions of D-Glucose and D-Fructose with Ca2+,Mg2+,Cu2+,Zn2+and Cd2+
    ZHANG Bao-Lin, WANG Wen-Qing, TAO Zu-Yi
    1994, 15(8):  1225-1227. 
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    The thermodynamic functions of the reactions of D-glucose and D-fructose with Ca2+, Mg2+, Cu2+, Zn2+, and Cd2+ were determined by titration calorimetry combined with computer fit program, respectively.The results show the following :(1) The stable constants of the metallic-fructose complexes are greater than those of corresponding glucose complexes.(2) The entropy of the system decreases during the formation of the complexes except for Ca2+.(3) Enthalpy and entropy changes for fructose or glucose-Ca2+complexes formation are considerably different from the corresponding hexose-Mg2+. The results are explained on the basis of the hexose structure and the metal ion radii. Because in aqueous solutions fructose exists mainly in the much more flexible acyclic form, and in this there are three pairs of hydroxyl groups favorably oriented for metal ion complexes formation with the lactol form without bond strain or steric hindrance, than with glucose. As a result, the fructose complexes are generally stable than the glucose complexes. The formation of the complexes results in the loss of rotational freedom for the -CH2OHgroup, and is reflected in the negative entropy changes. The positive entropy changes for the formation of Ca2+ complexes may results from its larger radius by the facile mutual loss of the water molecules. It is interesting to note that there is considerable difference in thermodynamic behavior between Ca2+ and Mg2+.
    Determination of the Bond Dissociation Energies of Ammonia D0(H2N H) and D(H2N+ H)by Synchrotron Radiation
    QI Fei, SHENG Liu-Si, YU Shu-Qin, ZHANG Yun-Wu
    1994, 15(8):  1228-1230. 
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    Photoionization experiments of ammonia have been performed by synchrotron radiation vacuum ultraviolet light source in U10A, NSRL.Photoionization efficiency curves of H+, NH2+and NH3+from NH3 were measured, and appearance potentials of H+ and NH2+ were 18.57±0.05eV, 15.77±0. 02 eVrespectively and the ionization potential of NH3 was 10. 22±0. 02 eV. The N─Hbond dissociation energy D0(H2N H)=4. 97±0.05 eVas well as the dissociation energy D0(H2N+H)=5.55±0.02 eVwas determined from the data.
    Studies on Structure-Activity Relationship of Acidic Hetero polysaccharide for Auricularia Auricula-Judae
    ZHANG Li-Na, CHEN He-Sheng, LI Xiang
    1994, 15(8):  1231-1234. 
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    The bioactivities for six fractionated and unfractionated samples of acidic heteropolysaccharide of Auricularia auricula-judae having different molecular weights (Mw and Mn) were studied. The results obtained by i. P. injection in mice show that the polysaccharides have bioactivities in motivating the growth of leucocytes, anticoagulation and decreasing blood platelet count, and the effects increase with the decrease of molecular weight and glucuronic acid content in the range(200×104>Mw>18×104; 16%>CGA>9. 7%)studied.We conclude that the bioactivities depend seriously on the solubility of the polysacchride in water. In addtion, a method of acid-base back-titration used for determination of glucuronic acid content(CGA) of the polysaccharides was established, and its experimental results are in good agreement with data in literature.
    Implicit Function Applied in Chain Propagating Radical Polymerization with Continous Initiation
    HUANG Jin-Man, YANG Mei-Lin, SHEN Jia-Cong, MA Si-Liang, YU Hui
    1994, 15(8):  1235-1239. 
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    Molecular weight distribution functions are obtained by graph analysis method. With different methods, such as conversion, the implicit function and Monte Carlo method, the difficulties in calculation are solved, molecular weight distribution curves are obtained. The influence of different termination and propagation rates on molecular weight distribution is discussed. Diffusion controlling in styrene bulk polymerization is concerned, polystyrene molecular weight distributions are obtained and the results are in agreement with the experimential observation.
    Studies on Photochromic Liquid Crystalline Polymers (Ⅲ)─Liquid Crystalline Behavior of Side-Chain Copolysiloxanes Containing Cholesteric Mesogens and Azobenzene Photochromic Groups
    ZNANG Qi-Zhen, WANG Yan, HOU Jian-An, XU Mao
    1994, 15(8):  1240-1243. 
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    The liquid crystalline properties of side-chain copolysiloxanes containing cholesteric mesogens and azobenzene photochromic groups were characterized by polarized microscopy with a hot stage (POM), DSCand WAXD. On incorporation of nonmesogenic units into LCpolysiloxane the type of mesophase is not changed and smectic texture is preserved for copolysiloxanes PSI-2-8. Composition limit for mesophase existence of copolysiloxanes of mesogenic monomers with monomers, that do not contain mesogenic fragments, is to be 60 mol%. In the composition region of mesophase existence the clearing temperature of copolysiloxanes varies from 130℃ into 170℃ and mesophase thermostability is increased by the increasing nonmesogenic component content of copolysiloxanes.
    Effect of Mechanochemical Degradation on Rheological Behavior of PVC
    GUO Shao-Yun, XU Xi
    1994, 15(8):  1244-1247. 
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    The rheological behavior of mechanochemically degraded poly (vinyl chloride) (PVC) was studied through Brabender plasticorder and capillary rheometer.The experimental results show that the degraded PVChas much shorter plasticizing time, high plasticizing rate and lower melt viscosity and glass transition temperature as compared with undegraded PVC. The results provide a theoretical base for using the low molecular weight PVCprepared by mechanochemical method as plasticizer for high molecular weight PVC.
    Studies on a Side Chain Liquid Crystalline Polymer Self-Assembling Through Intermolecular Hydrogen Bond
    XING Pei-Xiang, ZHAO Ying-Ying, TANG Xin-Yi, JIANG Bing-Zheng
    1994, 15(8):  1248-1249. 
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    Anew type of side chain liquid crystalline polymer has been built through selfaasembly via intermolecular hydrogen bond. The polymer can form a well-defined bimolecular layer structure in smectic phase.Apossible packing model was suggested.
    Determination of the Inclusion Interaction Between β-Cyclodextrin and Bilirubin
    ZHAO Xiao-Bin, HE Bing-Lin
    1994, 15(8):  1250-1252. 
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    In this paper, a kind of cyclic oligosaccharides, β-cyclodextrin was found to possess inclusion ability with bilirubin which is a metabolite of heme in senescent red blood cells.The structure of inclusion complex of β-cyclodextrin/bilirubin was determined by UVvisible spectra and X-ray powder diagrams. Experimental results indicate that 2 moles of β-cyclodextrin include one mole bilirubin to form the inclusion complex by van der Waals' force, hydrophobic interaction and hydrogen bonds.
    Toughening and Reinforcement of HDPE/CaCO3 Blends by Interfacial Modification ─Interfacial Interaction
    WANG Yong, LI Rui-Hai, WANG Gui-Heng
    1994, 15(8):  1253-1255. 
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    The interfacial structure and interaction of ternary blends of HDPE, carboxylated polyethylene(PE-MA)and CaCO3 grafted with acrylamide(CaCO3-AA)have been studied. It was found that the improvement of interfacial adhesion by the PE-MAand CaCO3-AAis clearly revealed in the SEMof the fracture surface, which leads not only to the increase of the tensile strength, but also to the increase of the toughness.This behavior has been attributed to a series of chemical and physico-chemical interactions taking place between the two components during the blending process which were conformed by FTIR, DSCand extraction experiments.
    Synthesis and Structure of Copolymer of Cholesteryl Acrylate and Butyl Methacrylate
    LI An-Dong, SONG Xiang-Yu, ZHOU En-Le
    1994, 15(8):  1256-1258. 
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    Cholesteryl acrylate (ChA) and copolymer cholesteryl acrylate and butyl methacrylate (pol(ChA-BMA) have been synthesized. Its molecular structures have been conformed by IR, 1H NMRand elemental analysis. The phase transition of copolymer was observed by DSCand polarizing microscope.It was shown that the cholesteric liqoid crys talline phase can be formed at a certain condition.
    Room Temperature Phosphorescence of Aqueous Solution of Copolymer of N-Vinylcarbazole and Acrylic Acid
    Gereltu Borjihan, YIN Jie
    1994, 15(8):  1259-1261. 
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    The monomeric phosphorescence bands(λem= 420 nm and 440 nm, λex= 290 nm) have heen observed in the luminescence spectra of the aqueous solution (1.0×10-4 mol/L) of N-vinylcarbazole and acrylic acid with Tl+([Tl+]=1.0×10-5-2.5 ×10-3 mol/L) at room temperature at pH=10. It is found tliat the relative intensities of the phosphorescence increased with increasing the concentration of Tl+.