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STEREOCHEMICAL DEPENDENCE OF CARBON-13 NMR RELAXATION IN 1,2-POLYBUTADIENES IN SOLUTION
Ni Shaoru, Chang Hongfang, Yu Fusheng, Shen Lianfang, Qian Baogong
Chinese Journal of Magnetic Resonance, 1986, 3(2): 139-145.
The carbon-13 spin-lattice relaxation times and nuclear overhauser enhancement factors (NOE) fora series of 1, 2-polybutadienes with different configurations of 1,2-units in solution of CDCl3 are determined on 200 MHz pulse FT-NMR Spectrometer. Different kinds of model in interpreting the carbon-13 NMR relaxation data including the Cole-Cole, Fuoss-kirkwood distribution mobel of correlation times, the configurational jump model proposed by valeur et. al. and damped orientational diffusion model of polymer local main-chain motion proposed by Skolnick and Yaris were computer simulated. The stereochcmical dependence of carbon-13 NMR relaxation in 1, 2-polybutadienes is investigated.
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CALCULATIONS OF CHEMICAL SHIFTS OF PROTONS IN RINGS OF FUSED BENZENOID AROMATIC HETEROCYCLICS AND THEIR ALKYL CHAINS
Wu Zuyi
Chinese Journal of Magnetic Resonance, 1986, 3(2): 147-157.
In the present paper the calculation methods of chemical shifts of protons in the rings of fused benzenoid aromatic hcterocyclics and their alkyl chains has been proposed.
The chemical shift of fused benzenoid aromatic helerocyclics must be presented by KeKul'e formulas, the calculation formula is:
σ j,c =c are the effects of ethenyls in the benzene rings that must be calculated.
σ m i ,C j are the net ring-current effects of benzene rings.
σ l ,H c are shielding effects of aromatic heterocyclics. If the proton belongs to an aromatic heterocyclic ring,
σ l ,H c is chemical shift of the proton that is in the same position of the single aromatic heterocyclic ring. If the proton belongs to benzene rings,
σ l ,H c must be divided into the effects of the structural units, thus:
σ l ,H c =(1/2)
d -1σ x =y (or
σ z )+
σ c -c +
σ m ,Hc σ x =y and
σ Z are shielding effects ofheteroatom or hcteroatomic group +
σ c -c is the effect of ethenyl if it is situated in the aromatic heterocyclic ring.
σ m ,Hc is net ring current effect of aromatic helerocyclic ring, d is the bond number that is concerned to the different protons. The substituting groups must be considered if they are present. The calculation fomula for the protons of alkyl chains in a ring is:
δ σ P ,CH 3 +
α σ S ,CH 3 +
β σ t ,CH 3 +
σ i,G σ i,G is a certain order effect of fused benzenoid aromatic heterocyclic radical.
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SEVERAL PROBLEMS IN DYNAMIC STRUCTURE OF BIOLOGICAL MEMBRANE AND MEMBRANE PROTEIN STUDIED BY SOLID STATE 2 H NMR
Huang Zhaogeng, Wu Suqin, Liang Hanyao
Chinese Journal of Magnetic Resonance, 1986, 3(2): 187-203.
Biological membrane is an important part of the cell. The biosynthesis of the protein, catalytic mechanism of the enzyme, energy transmit, material convey, nerve impulse transmission, cell-cell recognition, cell cancerology, immunochemistry, hormonal action, metabolism, vision and resperation are closely related to the functions of biological membrane. To study the relationship between structure, especially dynamic structure, and function of biological membrane will provide important scientific basis for solving these problems. Study of membrane protein and biological membrane by 2 H NMR is a very effective means for solving them. Several problems in dynamic structure of membrane protein, especially bacteriorhodopsin of purple membrane, and biological membrane studied by solid state 2 H NMR are discussed in this paper on the basis of the new results obtained by us and other authors. These problems are 1). Selection of the method for the study of dynamic structure of membrane proteins and biological membrane. 2). Dynamic structure of purple membrane protein studied by solid state 2 H NMR. 3). The model of dynamic micro-structure of bacteriorhodopsin of purple membrane. 4). A contemporary, microscopic fluid mosaic model of dynamic structure of biological membrane by 2 HNMR.