| 取代邻苯二腈化合物的电子光谱研究 |
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| 引用本文： | 郝向荣,赵宝中,崔丽影,王羽佳,于海玲,王军,付强.取代邻苯二腈化合物的电子光谱研究[J].东北师大学报(自然科学版),2005,37(4):68-72. |
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| 作者姓名： | 郝向荣 赵宝中 崔丽影 王羽佳 于海玲 王军 付强 |
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| 作者单位： | 东北师范大学化学学院,吉林,长春,130024;通化师范学院化学系,吉林,通化,132506;东北师范大学化学学院,吉林,长春,130024 |
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| 基金项目： | 中国科学院资助项目，高等院校骨干教师基金 |
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| 摘 要： | 从邻苯二甲酸出发,经过五步反应合成了4种取代邻苯二腈化合物,并测定了其紫外光谱.采用量子化学DFT方法计算了4种取代邻苯二腈化合物的电子光谱,计算结果显示,甲基对FMO能级结构有较大的影响,Br原子的非键电子产生了跃迁.还采用了ZINDO,CIS和TDDFT方法进行了计算,通过比较发现在计算激发态时ZINDO和CIS方法对含Cl原子体系的计算结果较差,TDDFT方法所得结果与实验值吻合.
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| 关 键 词： | 取代邻苯二腈 电子光谱 TDDFT |
| 文章编号： | 1000-1832(2005)04-0068-05 |
| 收稿时间： | 06 28 2005 12:00AM |
| 修稿时间： | 2005年6月28日 |
Study of electronic spectra for substituted dicyanobenzenes |
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| HAO Xiang-rong,ZHAO Bao-zhong,CUI Li-ying,WANG Yu-jia,YU Hai-ling,WANG Jun,FU Qiang.Study of electronic spectra for substituted dicyanobenzenes[J].Journal of Northeast Normal University (Natural Science Edition),2005,37(4):68-72. |
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| Authors: | HAO Xiang-rong ZHAO Bao-zhong CUI Li-ying WANG Yu-jia YU Hai-ling WANG Jun FU Qiang |
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| Abstract: | Four substituted dicyanobenzenes were synthesized through five steps, their UV spectra were determined. The electronic spectra of the compounds were studied with the method of DFT, the calculated results show that the methyl has more influenced on FMO structure. Transition of non - bond electron takes place in the system with bromine atom. It is founded to compare the methods of ZINDO, CIS and TDDFT that TDDFT results agree with the tested results, that ZINDO results have error for the system with chlorine atom, and that CIS results have error. |
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| Keywords: | TDDFT |
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