摘要
利用Gaussian 98程序包,对几种氨基嘧啶类化合物的基态和最低激发态构型分别用密度泛函的B3LYP法和C IS法进行优化,在此基础上用TD-DFT方法计算它们的最高吸收波长λmax和发射波长λm*ax,并将此二波长差的绝对值S与吸收半峰宽Δλ1/2进行回归分析,得到了较好的线性关系.利用这一关系对其他同类化合物的吸收半峰宽进行预测,结果与实测值比较吻合.
With Gaussian 98 package,the ground state and the first singlet-excited state of some amino pyrimidine compounds are optimized by B3LYP/6-311G＊ and CIS method, respectively. Base on the optimized configurations above, their absorption maximum λmax, and emission maximum λmax are calculated by TD-DFT method. The method of regression shows a linear relationship between the observed absorption half-band width △λ1/2 and the difference between the emission maximum and absorption maximum S. Based on the relationship obtained, the absorption half-band width of other amino pyrimidine derivatives in the same series is predicted, and the agreement with observed values is good.
出处
《江南大学学报（自然科学版）》
CAS
2008年第4期493-495,共3页
Joural of Jiangnan University (Natural Science Edition)
基金
河南科技大学博士科研启动基金
