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| 几种含吡啶环的双醛腙类化合物的结构与光谱性质 | |
| 引用本文： | 袁 焜,刘艳芝,吕玲玲,左国防,李志锋,朱元成. 几种含吡啶环的双醛腙类化合物的结构与光谱性质[J]. 原子与分子物理学报, 2011, 28(5) |
| 作者姓名： | 袁 焜 刘艳芝 吕玲玲 左国防 李志锋 朱元成 |
| 基金项目： | 天水师范学院“青蓝”人才工程基金和甘肃省教育厅研究生导师科研基金(NO. 07-08-12) |
| 摘 要： | 采用DFT/B3LYP方法在3-21+G基组下对4种含吡啶环的双醛腙类化合物进行基态(S0)构型优化, 并用单组态相互作用方法(CIS)优化四种化合物分子的激发态(S1)结构, 从理论上探讨了四种化合物的分子轨道能量、电子吸收和发射光谱等性质与结构的关系, 并与实验值进行了对比, 发现理论计算数据能够与实验结果基本一致. 通过对分子中前线轨道能量的计算, 揭示了不同取代基对材料光电活性的影响, 即分子中的共轭体系增大, 吸收光谱波长也随之红移. 根据化合物的吸收和发射光谱的计算数据推测化合物D是这四种化合物中最可选的电子传输材料及光活性材料. |
| 关 键 词： | 吡啶 双醛腙 光谱性质 含时密度泛函理论 |
| 收稿时间： | 2010-06-04 |
The Structure and Spectrum Properties of the Pyridine-Containing Diacylhydrazones |
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| Yuan Kun,LIU Yan-Zhi,LV Ling-Ling,ZUO Guo-Fang,LI Zhi-Feng and ZHU Yuan-Cheng. The Structure and Spectrum Properties of the Pyridine-Containing Diacylhydrazones[J]. Journal of Atomic and Molecular Physics, 2011, 28(5) | |
| Authors: | Yuan Kun LIU Yan-Zhi LV Ling-Ling ZUO Guo-Fang LI Zhi-Feng ZHU Yuan-Cheng |
| Affiliation: | College of Life Science and Chemistry, Tianshui Normal University,College of Life Science and Chemistry, Tianshui Normal University,College of Life Science and Chemistry, Tianshui Normal University,College of Life Science and Chemistry, Tianshui Normal University,College of Life Science and Chemistry, Tianshui Normal University |
| Abstract: | The S0 ground states of the four pyridine diacylhydrazones compounds (compound A, B, C, and D) were optimized with density functional theory (DFT) at B3LYP/3-21+G level. Single-excitation configuration interaction (CIS) method was used to calculate and optimize the S1 excited states of the four compounds. The relationships between the molecular orbital energy, absorption and emission spectra and the structure of the four compounds were discussed. And the results showed that the theoretical calculated spectrum data well agree with the experimental value. In addition, the frontier molecular orbital energy gap analysis indicated that the larger the conjugations, the red-shifted absorption spectrum are. According to the calculated absorption and emission spectra data, it can be conclude that compound D is the most alternative electron transporting material and photoactive material among the four pyridine diacylhydrazones compounds. |
| Keywords: | Pyridine diacylhydrazones compounds Spectrum properties Time dependent density functional theory |
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