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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). |
| 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;中国科学院研究生院,北京,100049;云南师范大学化学化工学院,云南,昆明,650092 2. 中国科学院理化技术研究所,北京,100190;中国科学院研究生院,北京,100049 3. 中国科学院理化技术研究所,北京,100190 |
| 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： | 1 8-萘啶衍生物 理论光谱 吸收光谱 TDDFT |
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). | |
| Authors: | CHI Shao-ming LI Li CHEN Yong FU Wen-fu |
| Institution: | CHI Shao-ming1,2,3,LI Li1,CHEN Yong1,FU Wen-fu1,21.Technical Institute of Physics , Chemistry,Chinese Academy of Sciences,Beijing 100190,China2.Graduate University of Chinese Academy of Sciences,Beijing 100049,China3.College of Chemistry , 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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