1H NMR Study on the Products of the Catalytic Reduction of Ethyne by Nitrogenase in D_2O
- 化学化工－已发表论文 
[中文摘要]用~1H NMR研究了固氮酶在重水中催化还原乙炔的反应产物氘代乙烯.利用群对称性对~1HNMR谱图进行了归属,计算了几种可能的C_2H_2D_2结构以及C_2H_3D结构的NMH谱线频率和强度,得出了理论谱.通过理论谱与实验谱的比较,表明固氮酶在重水中催化还原乙炔的产物主要以顺式结构C_2H_2D_2为主,并含有较多的单氘代乙烯.单氕代乙烯相对乙烯的化学位移往高场移动约4.0Hz,而双氘代乙烯向高场的位移大约是单氘代乙烯的2倍左右.[英文摘要]The products of the catalytic reduction ethyne by nitrogenase in D2O were studied by 1H NMR. In order to assign the H NMR spectrum, the theoretical spectra of C2H2D2 were calculated using group symmetry. The final eigenfunctions, eigenvalues, allowed transitions and intensities of C2H2D2 and C2H3D were obtained. It can be concluded that the products comprised mainly of cis-C2H2D2 There was also some C2H3D.1 H chemical shift in C2H3D moved by ca. 4.0Hz to the upfield compared with that in C2H4. The upfield shift in C2H2D2 was about twice as large as that in C2H3D.The theoretical results are in good agreement with experimental ones.