4,5-Diazafluorene-9-one 2-naphthoylhydrazone (HL) and its complex PbL₂ have been prepared and characterized by ¹H and ¹H-¹H COSY NMR, which suggest that the ligand coordinates to the metal ion in the enol form. The diazafluorene protons of both compounds show interesting non-equivalent chemical shifts resulted from the shielding effect of the lone pair of electrons on the azomethine N atom.

An E.COSY-type ³¹P-¹HH correlation experiment is described. In the resulting spectrum, the passive couplings to the ³¹P-¹H spin pair from ³¹P nucleus give E.COSY-type splittings, which can be used for accurate measurements of heteronuclear ³¹P-¹H and ³¹P-¹³C coupling constants. The heteronuclear ³¹P-¹H and ³¹P-¹³C coupling constants of Furctose-1,6-diphosphate anion are measured.

Carbonylmolybdenum(Ⅰ) compounds with bridge carboxyl group ligand [(CO)₃Mo(SPh)₂LMo(CO)₃](L=CF₃COO,HCOO,CH₃COO,C₂H_-5COO,OOCCH₂CH₂COO,Me₃COO), are synthesized by the reaction of Compound [(CO)₄Mo(SPh)₂Mo(CO)₄] and carboxyl acids L the ¹H, ¹³C, ⁹⁵Mo NMR spectra of 7 carbonylmolybdenum compounds have been determined in room tempurate. The diffence between the spectra of reactant and product is obvious because of the chonge of the structral charge of the ligands, symmetrization, bond distances. Especially, the influence of carboxyl goup on chemical shifts and linewidth for ⁹⁵Mo NMR is sensitive. The shielding and widening order is Me₃COO^-1 > C₂H_-5COO^-1 > CH₃COO^-1 > HCOO^-1 > F₃COO^-1.

The concerted application of a variety of one-and two-dimensional NMR techniques to the structural elucidation of the three natural products:latifoliasida Ⅰ,Ⅱ,Ⅲ isolatated from Ilex Latifolia, in C_-5D_-5N solution are reported. Especially the techniques of 2D NMR(TOCSY,HMQC, and HMBC), let us solve the problem such as the anomeric configuration, linkages between sugar and sugar, between the aglycone and sugar. These spectra provide valuable information for assigning the ¹³C NMR resonance of this class of compounds.

The new reaction mechanism of Pd(OAc)₂ with dppm, dppe and dppp in different chlorinated alkane solvents was studied by EPR-ST method. The used capturer was PBN. The obtained experimental spectra were simulated. The reaction mechanism is given and discussed. In these processes, the joining of Pd(OAc)₂ made the activation energy lower. Some influence factors on the reaction are tentatively discussed. It was shown that the solvents were both reactant and solvents and Pd(OAc)₂ was both reactant and initiator. It affected the reaction by its molecular induced action. When compounds that were not the source of free radical were put together, the free radical reaction happened.

The two stable DTBQ-RhCOCl(PPh₃)₂ and DTBQ-RhCl(PPh₃)₃ organometallic radical complexes are prepared by oxidative addition reactions. EPR observations provide insights into the radical structures and the possible electron transfer processes.

Abundant structural information can be provided by carbon-13 nuclear magnetic resonance (¹³C NMR) in organic analysis, and recently more and more attentions have been paid on its molecular modelling and quantitative predication which on the basis of the relationship of carbon-13 nuclear magnetic resonance with chemical structure description. By using multiple linear regression(MLR) and factor analysis(FA) methods, quantitative ¹³C NMR models are achieved to express correlation of ¹³C NMR chemical shifts with structural parameters and the chemical shift(CS) of any other compounds is successfully predicted.
The history and progress in quantitative-spectral relationship(QSSR) were crifically reviewed. MLR and FA methods were simply introduced. The Matlab and True Basic programs for quantitative molecular modelling(QMM) were designed by ourselves. The studies of all 20 inartificial amino bases' NMR CS were estimated and predicted with the atom distance-edge vector(ADEV) and γ calibration. The result indicated that between CS and ADEV there exists a simple multiple linear relationship. Another parameter vector called the molecular path vector(VMP) was also used to model the chemical shift sum (CSS) of 150 alkanes, VMP with length 1 though 4 as well correlated with CSS more efficiently. Quantitative structure-toxicity relationship(QSTR) were also developed that link molecular structure of a set of 50 alkylated phenols with their polar narcosis toxicity by employing their electronic, steric and hydrophoibic parameters.

Systematic studies were made on graph theory in quantitative structure-activity/property relationships(QSAR/QSPR). Here Quantitative Molecular Modelling (QMM) was done on quantitative structure-spec trum relationship (QSSR) studies. The regularity of chemical shift (CSC) for carbon-13 nuclear magnetic resona nce (¹³C NMR) in 70 Haloalkanes was modelled and/or predicted by using a set of novel chemical graph indices, called molecular topological subgraph index vector (VSG), the newly developed SGI descriptors with R > 0.95 as an equation of multiple variables:
CSC=∑_q=1^Qb_qg_q=b^*X=44.124+30.216X₁+11.672X₂-14.591X₃-72.819X₄ N=45,R=0.9741,SD=22.7612,F=185.6123,U=384642.0000,Q=20722.875 where q=1 to 4 (F,Cl,Br,I), with good results.

A novel Dendr.PE-PAA, an amphiphilic block copolymer is studied by NMR techniques. Its one-dimensional ¹H, ¹³C and two-dimensional heteronuclear ¹H ¹³C one-bond coherence (HMQC) spectra were measured. Its ¹H and ¹³C NMR spectra were completely assigned by utilizing the NMR techniques together with NMR spectral simulation.

Organosilino-acrylic emulsions have received attentions because of its industrial applications. The properties of the polymer depend upon the composition and structure. Dihydroxypoly-dimethylsiloxane is a kind of monomer to synthesze the emulsions, its everage hydroxyl value affects its reactivity, so analyzing its average hydroxyl value one can obtain the quality of dihydroxypolydimethylsiloxane. NMR is usually the preferred technique to study composition and structure of the polymer.
The method of ²⁹Si NMR is discussed. The average degree of polymerization(DP), the average molecular weight(M), the average hydroxyl value of dihydroxylpolydimethylsiloxane fluid mixtrues were investigated by ²⁹Si NMR. To ensure that quantitative data were obtained, a small amount of chromium(Ⅲ) acetylacetonate was added as a relaxation reagent to shorten the ²⁹Si spin lattice relaxation times (T₁), and inverse ¹H gated decoupling was used to eliminate the negative nuclear Overhauser effect(NOE), and longer recycle delay was used. To eliminate the broad peak of silicon glass NMR tube, pluse program was changed, a delay was added before acquisition.
The composition of organosilino-acrylic emulsions were investigated by ¹³C NMR.

The ¹³C NMR chemical shifts of a series of kauran tetranuclear diterpene compounds which were published in the past years were reviewed, their regularity and characteristics were summarized. It was found that C16, C17 and C18 seem to be substituted by hydroxyl group and their chemical shifts were affected by the configuration.We also found that C19 tend to be substituted by carboxyl group.
This characteristic was applied for confirming the structure of a new compound-ent-16β,17,18-trihydroxy-kauran-19-oic acid. Its structures was verified by IR, MS and ¹H NMR.

The development of in vivo EPR and EPR imaging, especial the applications of this technique in biology and medicine are reviewed.