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本文利用ＣＮＤＯ方法对十个多环芳烃化合物的~（１３）Ｃ－ＮＭＲ的化学位移进行了理论上的计算，并提出了一个联系分子电荷密度、键级和键长等多数的半经验公式。同时利用逆磁环电流，顺磁环电流，湾区推斥效应和迫位效应的影响，又对多环芳烃的化学位移进行了校正，从而使得理论计算与实验值吻合得很好，通过时多环芳烃的~（１３）Ｃ－ＮＭＲ化学位移的回归分析表明：回归系数达到０．９５，较好地反映了多环芳烃~（１３）Ｃ－ＮＭＲ化学位移与分子微观结构之间的关系。
In this paper, the chemical shifts of ~ (13) C-NMR of ten PAHs have been theoretically calculated by CNDO method, and a semi-empirical formula linking the charge density, bond length and bond length has been proposed. At the same time, the chemical shift of PAHs was corrected by the influence of reverse magnetic current, paramagnetic ring current, Bay area repellency and peristaltic effect, which made the theoretical calculation agree well with the experimental data. The regression analysis of ~ (13) C-NMR chemical shifts of polycyclic aromatic hydrocarbons showed that the regression coefficient reached 0.95, which better reflected the relationship between ~ 13 C-NMR chemical shifts of polycyclic aromatic hydrocarbons and molecular microstructure .