Molecular geometries and theoretical electronic spectra of four 1, 8-naphthyridine derivatives
文献类型：期刊论文
| 作者 | Chi Shao-ming1,2,3; Li Li1,2; Chen Yong1; Fu Wen-fu1,2 |
| 刊名 | Spectroscopy and spectral analysis
 |
| 出版日期 | 2010-03-01 |
| 卷号 | 30期号:3页码:586-590 |
| 关键词 | 1, 8-naphthyridine derivatives Theoretical spectra Absorption spectra Td-dft |
| ISSN号 | 1000-0593 |
| DOI | 10.3964/j.issn.1000-0593(2010)03-0586-05 |
| 通讯作者 | Fu wen-fu(fuwf@mail.ipc.ac.cn) |
| 英文摘要 | The molecular geometries of four 2,4-dimethyl-7-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 ch(2)cl(2) solution. the influences of solvent model and calculation methods on the electronic absorption spectra were also probed. the calculated results show that delocalized pi bonds exist in the four 1 8-naphthyridine derivatives, and their energy gaps (delta e) between homo and lumo are relatively small. the variation in their delta e values gives a consistent trend with that of their electronic absorption with lambda(max). theoretical spectra achieved prove that their absorptions are red-shifted when the delocalization of pi electrons is enhanced or the capability to donate electron by a substituted group is increased. the maximum absorption peaks of the four derivatives originate from pi(homo)->pi* (lumo) transition. the spectra calculated at the pcm-b3lyp/6-31+g(d) level have little difference from experimental results: the differences in wavelength are 2. 6, 10. 3, 5. 3 and 6. 9 nm, whereas those in energies are 0. 03, 0. 09, 0. 04 and 0. 08 ev, respectively. the obtained results suggest that electronic spectra calculated by td-dft on the bases of geometries optimized with b3lyp/6-31(d) are in agreement with experimental ones, and can account for the different spectroscopic properties of the four 1, 8-naphthyridine derivatives. |
| WOS关键词 | SPECTROSCOPIC PROPERTIES ; AXIAL COORDINATION ; CRYSTAL-STRUCTURE ; METAL-COMPLEXES ; FLUORESCENT ; 1,8-NAPHTHYRIDINE ; NAPHTHYRIDINE ; TRANSITION ; EMISSION |
| WOS研究方向 | Spectroscopy |
| WOS类目 | Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:000275299900003 |
| 出版者 | OFFICE SPECTROSCOPY & SPECTRAL ANALYSIS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2406751 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Fu Wen-fu |
| 作者单位 | 1.Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Yunnan Normal Univ, Coll Chem & Chem Engn, Kunming 650092, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chi Shao-ming,Li Li,Chen Yong,et al. Molecular geometries and theoretical electronic spectra of four 1, 8-naphthyridine derivatives[J]. Spectroscopy and spectral analysis,2010,30(3):586-590. |
| APA | Chi Shao-ming,Li Li,Chen Yong,&Fu Wen-fu.(2010).Molecular geometries and theoretical electronic spectra of four 1, 8-naphthyridine derivatives.Spectroscopy and spectral analysis,30(3),586-590. |
| MLA | Chi Shao-ming,et al."Molecular geometries and theoretical electronic spectra of four 1, 8-naphthyridine derivatives".Spectroscopy and spectral analysis 30.3(2010):586-590. |
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来源：中国科学院大学
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