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采用Gaussian09软件,运用密度泛函理论方法(B3LYP/6-311+g(d,p))对C_6X_6(X=F,Cl,Br)分子进行几何优化、芳香性大小,拉曼光谱进行研究。研究发现,C_6X_6(X=F,Cl,Br)是高对称的平面几何结构,芳香性依次减小。采用社会科学统计软件包(SPSS)对计算结果进行分析,表明NICS理论计算数值与其RSVRSF理论计算数值间存在高度负相关,同时C_6X_6(X=F,Cl,Br)的拉曼光谱图表明环伸缩振动(A_(1g))有明显的强峰。所以实验上可以通过测定C_6X_6(X=F,Cl,Br)的RSVRSF大小实现对其芳香性大小测定。
The geometry optimization, aromaticity and Raman spectra of C_6X_6 (X = F, Cl, Br) were studied by using density functional theory (B3LYP / 6-311 + g (d, p) The study found that C_6X_6 (X = F, Cl, Br) is a highly symmetrical planar geometry with a decreasing aromaticity. The analysis of the results using SPSS showed that there was a highly negative correlation between the calculated values of NICS and the calculated values of RSVRSF. Meanwhile, the Raman spectrum of C_6X_6 (X = F, Cl, Br) Vibration (A_ (1g)) has obvious strong peak. Therefore, we can determine the size of aromatic compounds by measuring the size of RSVRSF of C_6X_6 (X = F, Cl, Br).