运用密度泛函理论方法B3LYP,选取6-31G(d,p)和6-31G(d)两种基组对C6FmH6-m(m=1～6)进行了几何优化,并对优化结构运用B3LYP/6-31G(d,p)方法进行了键能计算,选用B3LYP-GIAO/6-31++G(d,p)方法进行核无关化学位移(Nucleus-Independent Chemical Shifts,NICS)的计算.研究表明,所研究的氟代苯的基态均呈平面几何结构,6-31G(d,p)基组计算的键长、键角的结果与实验值更加吻合,其芳香性都较苯的大,且随取代F数目的增加而增大.用NBO对分子总NICS及各键对NICS的贡献进行了分解,结果显示,氟的pz孤对电子参与六元环π键的形成是使氟代苯分子芳香性变大的主要原因. The density functional theory (B3LYP) method was used to optimize the structure of C6FmH6-m (m = 1 ~ 6) using 6-31G (d, p) and 6-31G (d) / 6-31G (d, p) method was used to calculate the bond energies. The B3LYP-GIAO / 6-31 ++ G (d, p) method was used to calculate the nucleus-independent chemical shifts (NICS) The results show that the ground states of the fluorobenzenes under study are planar geometries. The calculated bond length and bond angle of the 6-31G (d, p) group are more consistent with the experimental values, and their aromaticity is larger than that of benzene , And increases with the number of substitution F. The contribution of NBO to total NICS and each bond to NICS is decomposed. The results show that the pz lone pair electrons of fluorine participate in the formation of six-membered ring π bond, The main reason for the greater aromaticity of benzene molecules.