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本文通过测定和解析14个2-苯基苯并噻唑化合物的~(13)C NMR谱,研究了芳杂环上的取代基效应和不同取代基对分子内核电荷密度分布的影响,分析了影响~nJ~(13)C-~1H的结构因素。应用对照分析法研究了苯并噻唑取代基对苯环的微扰作用,得到了苯并噻唑取代基的诱导化学位移值,并作了芳环~(13)C化学位移的经验计算,计算值和实验值相符。用EHMO方法(广义Hückel分子轨道法)对化合物2,3,9作了理论计算,将计算所得的碳原子的总电荷密度与~(13)C化学位移作了回归分析,相关因子为0.96。
In this paper, the ~ (13) C NMR spectra of 14 2-phenylbenzothiazole compounds were determined and analyzed to study the effect of substituents on aromatic heterocycles and the influence of different substituents on the charge density distribution of the core. ~ nJ ~ (13) C- ~ 1H structural factors. The perturbation of benzothiazole substituents on the benzene ring was studied by using the comparative analysis method. The induced chemical shift values of the benzothiazole substituents were obtained, and the chemical shifts of aromatic rings ~ (13) C were calculated. The calculated values And the experimental value. The theoretical calculations for compounds 2, 3 and 9 were carried out by EHMO (generalized Hückel molecular orbital method). The calculated total charge density and ~ (13) C chemical shifts were calculated by regression analysis. The correlation coefficient was 0.96.