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| 1,8-萘啶衍生物分子结构与理论电子光谱 | |
| 引用本文： | 迟绍明,李立,陈勇,傅文甫. 1,8-萘啶衍生物分子结构与理论电子光谱[J]. 光谱学与光谱分析, 2010, 30(3): 586-590. DOI: 10.3964/j.issn.1000-0593(2010)03-0586-05 |
| 作者姓名： | 迟绍明 李立 陈勇 傅文甫 |
| 作者单位： | 1. 中国科学院理化技术研究所，北京 100190 2. 中国科学院研究生院, 北京 100049 3. 云南师范大学化学化工学院，云南 昆明 650092 |
| 基金项目： | 国家自然科学基金项目(20671094,90610034)资助 |
| 摘 要： | 采用密度泛函理论B3LYP/6-31G(d)方法优化计算4种2,4-二甲基-7-氨基-1,8-萘啶衍生物分子结构，探讨了其分子结构与前线分子轨道、能量的关系。运用含时密度泛函理论(TD-DFT)计算了它们的气相和溶液相电子光谱，研究了溶剂模型和计算方法对理论光谱的影响。计算结果表明，4种萘啶衍生物均含离域π键，HOMO与LUMO能级差ΔE较小，且大小顺序与它们的最大吸收波长实验值变化趋势一致。理论电子光谱证实，1,8-萘啶衍生物的吸收光谱随共轭性增强逐渐红移, 最大吸收源自于HOMO→LUMO的π→π*电子跃迁。PCM-B3LYP/6-31+G(d)计算结果与实验值相比，最大吸收波长分别相差2.6，10.3，5.3和6.9 nm，能量相差0.03，0.09，0.04和0.08 eV。因此，在考虑溶剂效应条件下，采用B3LYP/6-31(d) 方法优化分子构型和TD-DFT方法获得的电子光谱与实验光谱具有一致性。 |
| 关 键 词： | 8-萘啶衍生物 理论光谱 吸收光谱 TDDFT |
| 收稿时间： | 2009-03-23 |
Molecular Geometries and Theoretical Electronic Spectra of Four 1,8-Naphthyridine Derivatives |
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| CHI Shao-ming,LI Li,CHEN Yong,FU Wen-fu. Molecular Geometries and Theoretical Electronic Spectra of Four 1,8-Naphthyridine Derivatives[J]. Spectroscopy and Spectral Analysis, 2010, 30(3): 586-590. DOI: 10.3964/j.issn.1000-0593(2010)03-0586-05 | |
| Authors: | CHI Shao-ming LI Li CHEN Yong FU Wen-fu |
| Affiliation: | 1. Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China2. Graduate University of Chinese Academy of Sciences, Beijing 100049, China3. College of Chemistry and Chemical Engineering, Yunnan Normal University, Kunming 650092, China |
| Abstract: | The molecular geometries of four 2,4-dimethyl7-amino-1,8-naphthyridine derivatives were optimized with B3LYP/6-31G(d) method.The energies of their frontier molecular orbitals and the molecular structures were investigated theoretically.The theoretical electronic spectra were calculated with TD-DFT in gas phase,PCM-TD-B3LYP/6-31+G(d) and semiempirical ZINDO in CH2Cl2 solution.The influences of solvent model and calculation methods on the electronic absorption spectra were also probed.The calculated results s... |
| Keywords: | 1 8-naphthyridine derivatives Theoretical spectra Absorption spectra TD-DFT |
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