THE CALCULATION OF CHEMICAL SHIFTS IN DISUBSTITUTED NAPHTHALENES

<正> The principle and method for calculating the chemical shifts of substituted benzenes have been extended to the calculation of chemical shifts in disubstituted naphthalenes. We have set up a series of empirical parameters for the calculation of chemical shifts. The calculated results of 439 8 values from 78 compounds show that the standard deviation between the calculated and the experimental values is 0.08 ppm. The combination of this calculation with that of the coupling constants can be used to provide a criterion .for the determination of molecular structure in disubstituted naphthalenes as well as to assign NMR parameters for the experiment of proton simulated spectra of disubstituted naphthalenes.     

SIMULATION CALCULATION FOR CHEMICAL SPECIATION OF LEAD BY FEEDBACK NEURAL NETWORK

ＳＩＭＵＬＡＴＩＯＮＣＡＬＣＵＬＡＴＩＯＮＦＯＲＣＨＥＭＩＣＡＬＳＰＥＣＩＡＴＩＯＮＯＦＬＥＡＤＢＹＦＥＥＤＢＡＣＫＮＥＵＲＡＬＮＥＴＷＯＲＫ￥ＨｕａＭＯ；ＢｏＤＥＮＧ（ＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｓｔｒｙ，ＴｓｉｎｇｈｕａＵｎｉｖｅｒｓｉｔｙ...     

ESTLMATION OF THE pH VALUES OF ACIDIC SURFACE WATERS BY CHEMICAL EQUILIBRIUM CALCULATION

ＥＳＴＬＭＡＴＩＯＮＯＦＴＨＥｐＨＶＡＬＵＥＳＯＦＡＣＩＤＩＣＳＵＲＦＡＣＥＷＡＴＥＲＳＢＹＣＨＥＭＩＣＡＬＥＱＵＩＬＩＢＲＩＵＭＣＡＬＣＵＬＡＴＩＯＮ￥ＳｈｕＰｉｎｇＢＩ（ＣｈｅｍｉｓｔｒｙＤｅｐａｒｔｍｏｎｔ．ＮａｎｊｉｎｇＵｎｉｖｅｒｓｉｔｙ，...     

4-O-β-d-GLUCOPYRANOSYL-d-GLUCONIC ACID (CELLOBIONIC ACID) PRODUCED BY OZONATION OF CELLOBIOSE: ISOLATION BY HPLC AND ASSIGNMENT OF NMR CHEMICAL SHIFTS

Mild ozonation of cellobiose in acetic acid almost exclusively favors oxidation of the reducing end, thus yielding 4-O-β-d-glucopyranosyl-d-gluconic acid (“cellobionic acid”). This compound can be quantitatively separated from the substrate by preparative HPLC using acetonitrile/phosphate buffer on an aminopropyl silica column. The product was identified using one and two dimensional NMR techniques. ¹³C and ¹H NMR chemical shifts are reported.     

FURTHER STUDY OF THE SEMIEMPIRICAL HAM/3 MOLECULAR ORBITAL METHOD

IN addition to (A) vertical ionization potentials,which wereinvestigated in our earlier study of the semiempirical HAM/3molecular orbital method,a wide variety of other kinds ofelectronic processes are examined in this work.These include:(B) excitations of valence electrons,(C) electron attachments,(D) excitations of anions,(E) valence-electron shake-up pro-cesses,(F) ionizations of core electrons,(G) double ioniza-tions,(H) excitations of core electrons,(I) X-ray emissions,(J) ejection of Auger electrons,and (K) shake-up processes incore ionizations.The performance of HAM/3 in these applica-tions and possible improvements in some specific areas of themethod are outlined.The effects of geometrical changes andother aspects of the HAM model are also discussed.     

METHOD OF INTEGRATED GREEN''''S FUNCTION FOR THE CALCULATION OF TILT LOAD TIDE CAUSED BY THE OCEANIC TIDES

The method of integrated Green's function for the calculation of the tilt(?)load tide proposed by this paper is sn improvement and s development of the current widely used method proposed by Farrell, and it is s new method of calculation. According to this method, the integrated Green's function of tilt load tide has been calculated first, then on the basis of the cotidal charts the tilt load tide caused by the oceanic tides at any point on the continent can be easily calculated through algebraic procedures. As an example of application of this method the tilt load tides of M_2 have been calculated on the basis of cotidal charts of Schwiderski for the following three stations: Wuchang, Tai'an and Xuzhou.     

包括d轨道的NMR化学位移INDO/σ法计算

本文应用我们所设计的一套兼顾计算时间和精度的可调参数间略微分重叠核磁共振化学位移计算程序(INDO/σ),计算了二个包含d轨道的C_nCl_(4-n)简单化合物以及过渡金属配合物Fe(C_5H_5)(CO)_2CN的~(19)F和~(13)C的化学位移。计算值和实验值之间具有良好的线性关系。为较大分子和过渡金属配合物的核磁共振化学位移的计算提供了一个现实基础。     

STUDY ON THE SEQUENCE STRUCTURE OF BUTADIENE-STYRENE RUBBER BY ~(13)C-NMR METHOD V.CALCULATION METHOD OF DIAD COMPOSITION

The calculating equations which could be used to obtain diad composition from the peakintensities of carbon spectra were derived. The result of the microstructure calculated from thediad compositions was in good agreement with that obtained through IR or ~1H-NMR measurement.     

包括d轨道的NMR化学位移的INDO/GIAO微扰理论

本文推广了计算~(18)C化学位移的INDO/GIAO方法,以进行~(15)N、~(17)O以及过渡元素配合物的~(18)C化学位移计算。通过N,O及Fe的INDO参数的优化选择,计算的~(15)N、~(17)O以及配合物(C_5H_5)Fe(CO)_2CN,(C_5H_4)_2Fe(COH)_2及(C_5H_4)_2Fe(CH_2OH)_2的~(18)C化学位移符合实验结果,同时发现计算的原子净电荷ρ(M)和σ~d(M)之间存在良好的线性关系。     

ESTIMATION OF REACTIVITY RATIOS OF METHYL ACRYLATE WITH N-ARYLMETHACRYL-AMIDE COPOLYMERS BY ~1H NMR METHOD

The copolymerizations of methyl acrylate (MA) with different N- arylmethacrylamide (N-ArMA) were carried out in benzene solution by free radical initiation. The compositions of the copolymers were deter mined by ~1H NMR method. The monomer reactivity ratios were calculated by the Fineman-Ross (F-R) method. The reactivity ratios and the activity of various N-ArMA with MA were investigated.     

NMR STUDY OF THE TEMPERATURE DEPENDENCE OF PARAMAGNETIC CHEMICAL SHIFTS OF [Dy(DTPA)]2– IN SOLUTIONS AT VARIOUS pH VALUES

Journal of Structural Chemistry - The NMR spectra of complex [Dy(DTPA)]2– are studied at various temperatures and pH values of the aqueous solution. The NMR signals of [Dy(DTPA)]2– are...     

SYNTHESIS OF SODALITE BY DRY POWDER METHOD

用新颖的干粉方法合成系列沸石的研究已从五元环沸石延伸到具有四元环和六元环的方钠石。本研究运用干粉方法在Ｎａ２Ｏ－ＳｉＯ２－Ａｌ２Ｏ３混合物中分别以乙醇胺和乙二胺－氟化物为模板，合成出了方钠石。有机模板剂以吸附态模板方式进入体系。用ＸＲＤ数据、扫描电镜图及红外光谱测试结果对实验产品做了表征。结果表明，干粉体系制备的方钠石的晶胞参数小于水热体系和非水体系合成的方钠石的相应值。而以乙醇胺为模板制备的方钠石与以乙二胺－氟化物为模板的样品比较，后者具有较快的晶化速度、较小的晶胞体积和晶粒     

STRUCTURE PREDICTION, ENUMERATION AND WHOLESALE MOLECULAR ORBITAL CALCULATION OF POLYCYCLIC AROMATIC HYDROCARBONS

Based upon our previous works, a systematic mathematical demonstration of polycyclic aromatic hydrocarbons (PAH) graphs has been carried out in this laboratory. The uniqueness of characteristic number (linear topology notation of PAH), the even number theorem for the discriminating of complete aromaticity for PAH in structure prediction and enumeration, the transformation theorem from the characteristic number to form the adjacency matrix uniquely, the diserote mathematics strategy for the programming of the automatic MO calculation to a whole class of compounds as well as the other aspects have been demonstrated in this paper. In terms of these research, the wholesale molecular orbital calculation (WMO) and the linear notation containing all the topologic information of PAH molecule have been put forward for the first time, so the first example for the structure prediction and enumeration of PAH having truly chemical significance as well as automatic, systematic MO calculation of whole compound class h     

QUALITY ASSESSMENT OF GINSENG BY CHEMICAL FUZZY PATTERN RECOGNITION

A new method of assessing ginseng and screening its bioactive constituents by fuzzy pattern recognition has been proposed.     

A NEW AB INITIO CALCULATION METHOD OF INNER-SPHERE REORGANIZATION ENERGY

Ａ ＮＥＷ ＡＢ ＩＮＩＴＩＯ ＣＡＬＣＵＬＡＴＩＯＮ ＭＥＴＨＯＤ ＯＦ ＩＮＮＥＲ－ＳＰＨＥＲＥ ＲＥＯＲＧＡＮＩＺＡＴＩＯＮ ＥＮＥＲＧＹ￥ＹｕＸｉａｎｇＢＵ；ＸｉｎＹｕＳＯＮＧ；ＹｕＨｕａＺＨＡＮＧ（ＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｓｔｒｙ...     

CALCULATION METHOD OF EFFECTIVENESS FACTOR FOR NON-LINEAR COMPLEX REACTION SYSTEM

A calculation procedure of the effectiveness factor for very complex multiple reaction system is developed by using the concept of continuous lumping. The calculation procedure proposed in this paper enables not only the reaction-diffusion equations to be solved as an initial value problem, but also the number of the nonlinear algebraic equation which have to be solved in each iterative step to be reduced considerably.     

LOCATION OF DOUBLE BOND POSITION OF INSECT SEX PHEROMONE BY GC/MS ANALYSIS WITH CHEMICAL IONIZATION

Ozonolysis products of four lepidopteral pheromone wereidentified by methane CI-MS.The spectra obtained were notably simpler thanthose of EI-MS,the peak of molecular ion was normally close to the basepeak,and the characteristic fragment ions were high in m/z,thereby theinterpretation was facilitated.     

WAXD STUDY OF POLYMORPHOUS ISOTACTICPOLYPROPYLENE BY COMPUTER PEAK-RESOLUTION METHOD

Polymorphous i-PP containing a and βphases were studied by WAXD and computer peak-resolution method (CPRM). The asymmetric Gaussian-Cauchy functions (a-GC) were adoptedto fit the profiles of both amorphous and crystalline peaks. For the crystalline peaks, the fitting resultsof a-GC are better than the symmetric-GC; for the amorphous peaks, they are better than polynomialand exponential functions, etc. Using the retarded least-square procedure (RLSP) on microcom-puter the results of peak-resolution are rather satisfatory. For the polymorphous samples containingαand βphases, the relations between phase-state, crystallinity, crystalline size, the ratio of α,βrelativecontent and the crystallization temperature T_c were studied by CPRM. The ratio of α,βrelativecontents obtained by CPRM and Turner-Jones eq. have been carefully compared. There are manyimprovements in this work. A simple estimation method of WAXD peak areas, both for amorphousand crystalline peaki, is suggested.     

STRUCTURE DETERMINATION OF KANGLEMEISU A BY X-RAY DIFFRACTION METHOD

Kanglemeisu A (C_(50)H_(63)O_(19)N·CH_3OH) is the product of an actinomyces species from a soil sample gathered in China. Kanglemeisu A belongs to the triclinic system, space group P_1,unit cell:a=12.760(3), b=10.287(2), c=9.926(2) , α=88.39(2),β=78.64(2), γ=89.14(2). RANTAN direct method is used to solve the structure.The final discrepancy factor is R=0.0689, after atom coordinates and temperature factors have been refined with full matrix least squares.The structure skeleton consists of four parts, the naphthalene nucleus connected to the 5-membered ring, a 17-membered ring connected to C_2, a dimethyl butane diacid extended out from C_(20), β-D-3,4-OO' methylenedigitoxose passing through an oxygen bridge O_6 and linked to C_(27) of ansa ring.     

STUDIES ON THE CHEMICAL STRUCTURES OFACTIVATED CARBON FIBERS BY SOLID STATE NMR

1INTRODUCTIONAsweknoW,theinvestigationofactivatedcarbonfibers(ACFs)hasbecomeaninterestingsubjectincarbonfieldbecauseACFspossessnovelstructures,goodadsorptionabilityandoutstandingoxjdation-reductionpropertyl'].ByuseofsomemoderntechniquessuchasXPS,FTIR,Xosandetc.,peoplehavestUdiedthestructUresofACFsandobtainedsomeinterestingresultS12-].However,therearestillsomelimitsforusingabovetechniquetostudythestructllresofACFs.Forexample,theXPSisonlyusedtostudythebindingstateofatomsonthesurf…