This paper reports experimental results of ESR for Ni(C₃H₁₀ N₂)₂NO₂(ClO₄) crystal at T=1.5K and 101GHz. We established a relationship between spin Hamiltonian parameters D,E,g factor and an orthorhombic symmetry crystalline potential components for a ground state ³A₂(F) of d⁸ ions. The spin Hamiltonian parameters D, E and g factor of Ni(C₃H₁₀ N₂)₂NO₂(ClO₄) are calculated. The results agree well with the experimental findings, indicating that the given relationships are reasonable.

The kinetic changes of free radical generation in myocardial ischemia-reperfusion of rat and guinea pig were studied by means of spin trapping-ESR technique. The results indicated that not only the hydroxyl radical°OH, but also the carbon centered radical R°, as well as the alkyloxyl radical RO° were formed in reoxygenation processes, and the°OH radicals always were in majority. An interesting fact was first discovered in our experiments that the signal intensity of°OH radicals in reoxygenation processes increased constantly with time to a maximum and then slowly decayed almost to zero, a kinetics curve of change processes in test samples at different time-points was drawn. Up to date, this kinetic phenomena has not been reported yet in literatures. The kinetics equations for increasing and decreasing processes of hydroxyl free radicals were established respectively. The formation and change of free radicals might be described approximately by degenerate branching chain reaction scheme.

ESR spectra of Cu(Ⅱ) complex with o-vanillin alanine in various states (polycrystalline powder or solution) and in various solvents (CH₃OH, DMF and DMSO) were investigated at different temperatures. The second order effect and relaxation effect were observed on solution spectram at room temperature, that was satisfactorily explained by spin Hamiltonian. By using spectral parameters from solution spectrum at low temperature, the bonding parameters of the complex were calculated. The bonding characterization and stability of the complex were discussed.

Na₂O-B₂O₃-SiO₂ pyrex glasses with ZnS:Mn²⁺ nanocrystals were prepared by melt method. The characteristics of EPR spectra and emission spectra of Mn²⁺ ions in pyrex glasses with dispersed ZnS:Mn²⁺ nanocrystals were studied. Sample e (ZnS:Mn²⁺/glasses 10%) were detected under 6.5mW and 200mW microwave power. It was found that there are two configurations of Mn²⁺ ions in the samples, or (Mn²⁺) substitution and (Mn²⁺) interstitial configurations. The research results show that the substitution state Mn²⁺ ions and distortion degree of cubic crystal fields directly effects luminous characteristic. The other of configuretions for the effects of luminous characteristic also were discussed.
These results can be used to address the question of the physical origin of the high efficiency transfer and shortened radiative lifetime seen in photoluminescence.

Coke deposited on Hβ-zeolite in the alkylation reactions of aniline and isopropanol at different temperatures (350-500℃) has been studied by ¹³C CP/MAS NMR and thermal analysis methods. The results showed that the composition and weight of coke are strongly dependent on the reaction temperature. At the lower temperture (350℃), the coke is deposited slowly and the constituents are partly alkylenes and partly polyaromatic carbons(condensed ring compounds). However, at the higher temperature, the coke is deposited quickly and the constituent is mainly high polyaromatics.

Three new triterpenoid glycosides were isolated from the stems of Decaisnea forgesii used as an antitheumatic and antitussive drug for a long time in Chinese folk medicine. Their structures were determined on basis of chemical method, FABMS, homonuclear and het-eronuclear correlation experiments including ¹H-¹H COSY, ¹H-¹³C COSY, TOCSY and NOESY techniques. All of the ¹H and ¹³C NMR chemical shifts of the three new triterpenoid glycosides were assigned for the first time.

Phenyl and benzyl furanoses have been prepared stereoselectively by Grignard nucleophilic addition to their correspondent furanoses. Their structures and absolute configurations were studied and described by measuring the two-dimensional NMR spectroscopy. The results have been compared and confirmed by computational optimizing model data.

Two new sesquiterpene compounds obtained from the leaves of Chinese bittersweet (Celastrus angulatus.M) were identified as 1β-cinnamoyloxy-9β-(2-hydroxy)-isobutyryloxy-2β,6α,8α,15-tetraacetoxy-4α-hydroxy-β-dihydroagarofuran(1) and 1β-benzoyloxy-9β-(2-hydroxy)-isobutyryloxy-2β,6α,8α,15-tetraacetoxy-4α-hydroxy-β-dihydroagarofuran(2) respectively by ¹H NMR, ¹³C NMR and 2D NMR techniques. The ¹H and ¹³C NMR and carbon-13 NMR data of the two compounds were completely assigned.

N-formyl, N-acetyl pyrrolidine, piperdine, morpholine compounds are useful fine chimicals and intermediates. We have studied the substituent effects due to the presence of formyl and acetyl by ¹³C NMR. The equivalence of the chemical shift of C_a and C_a' and C_b and C_b' is lost because of the restricted rotation of the acetyl or formyl group due to the partial double bond character of the amide C(O)-N bond and steric compression.

In this paper, the exchange rates of slowly exchanging amide protons in human insulin R6 hexamer were obtained by using NMR Linear Prediction Model Method. Because the method is able to combine information from independent prediction calculation and to exploit differences in chemical shift and exchange rate simultaneously, it allows exchange rates of amide protons with closely spaced signal to be determined. The values of exchange rates from calculation are in good agreement with those from 2D NMR spectrum. The relationship between exchange rates and structure of the protein are discussed in the paper.

Systematic studies were made on graph theory in quantitative structure-activity/property relationships (QSAR/QSPR). Here, molecular modelling was done on quantitative structure-spectra relationship (QSSR) studies. Chemical shift sums (CSS) for ¹³C NMR in alkanes were well correlated with a set of molecular graph indices, called path of length one through ten, as a simple set of multiple linear regression equations:
CSS=b^* P or CCS=b_i^*(I=b₀+b₁p₁+b₂p₂+b₃p₃+b₄p₄+…+b_np_n
=b₀+b₁p₁+b₂p₂+…+b_qp_q=b_ip_i=b ^*p
where i=1 to I, q=1 to 9, with good results (r=0.9965).

The electron transfer process from dicyclopentadine to chloronil in different solvents (acetone-d₆, methonal-d₄, acetonitrol-d₃) has been studied by CIDNP method, using 355nm laser source. Similar CIDNP effects were observed indicating the same radical intermediate in this photo-reaction process. In comparison of the simulated CIDNP spectra with the experimental results, we obtained the relative values of hfc and the spin density of uncoupled electrons of atom C in this intermediate proposed by Roth.

The ¹H NMR and ¹³C NMR chemical shifts of seventeen 3-(4-pyridyl)-4-alkyl(aryl)-1,2,4-triazoline-5-thiones were assigned. The main factors affecting chemical shifts were discussed.

The ¹³C NMR data of 7 new 2-cycloalkylbenzonitriles are reported and their structures are determined. The ¹³C NMR chemical shifts of all the 7 compounds have been assigned. The factors of influencing the chemical shifts are discussed.

A combination measurements technique of HMBC and TOCSY for the determination of sugar sequence in the ginsenosides is presented, and their use illustrated with examples of structure elucidation of gypenoside ⅩⅦ(1) and ginsenoside L₃ (2). The method provided the organic chemist powerful tools for elucidation of oligo-glycoside.

NMR spectra of the title compounds are reported in this paper. The new law of NMR spectrum were discovered for α,α'-dioxoketene cyclic dithioacetals. Their structures were determined by ¹H, ¹³C NMR spectra etc., and all ¹H and ¹³C NMR chemical shifts of the compounds have been assigned.