Spectroscopic and computational studies on the coordination-driven self- assembly complexes (ZnL)(2) and (NiL)(2) [L= bis(2,4-dimethyldipyrrin-3-yl) methane]
文献类型：期刊论文
| 作者 | Li, Wei; Wang, Yi-Bo; Yang, Lan-Ying; Shan, Xu-Feng; Cai, Xuan; Szeghalmi, Adriana; Ye, Yong; Ma, Jin-Shi; Luo, Ming-Dao; Hu, Jiming |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2006-11-02 |
| 卷号 | 110期号:43页码:21958-21965 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp063105i |
| 英文摘要 | FT-IR, FT-Raman and electronic absorption spectroscopies were utilized in conjunction with density functional theory (DFT) calculations to investigate the ground and excited states of self-assembled dinuclear dimeric helicates (ZnL)(2) and (NiL)(2) [ L) bis(2,4-dimethyldipyrrin-3-yl)methane]. These studies afford a detailed description of the ground-state geometric and electronic structures of ( ZnL)(2) and ( NiL)(2) and provide a comparison with similar geometrical metal-porphyrins. The results demonstrate that enlarging the basis set used in the DFT calculations results in an obvious alteration of the calculated bond lengths but negligible alteration of the calculated bond angles. The predicted spectra are in good agreement with the experimental ones with the deviations generally less than 30 cm(-1). In comparison with vibrational spectra of metalporphyrins, the breathing vibration of the pyrrole ring is shifted by over 100 cm(-1) toward higher wavenumber due to local conjugation of molecular geometry. Time-dependent density functional theory (TD-DFT) provides a good description of the excitation energy. Because of the break in symmetry, the absorption band ( corresponding to the Q-band of porphyrin) of ( ZnL)(2) and ( NiL)(2) is no longer weak. Local conjugation makes the absorption wavelength of ( NiL)(2) and ( ZnL)(2) shift to the blue compared with those of NiP and ZnP. |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000241553500084 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/57989]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Hu, Jiming |
| 作者单位 | 1.Wuhan Univ, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China 2.Wuhan Univ Sci & Engn, Dept Chem Engn, Wuhan 430073, Peoples R China 3.Guizhou Univ, Dept Chem, Guiyang 550025, Guizhou, Peoples R China 4.Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100080, Peoples R China 5.Univ Wurzburg, Inst Phys Chem, D-97074 Wurzburg, Germany |
| 推荐引用方式 GB/T 7714 | Li, Wei,Wang, Yi-Bo,Yang, Lan-Ying,et al. Spectroscopic and computational studies on the coordination-driven self- assembly complexes (ZnL)(2) and (NiL)(2) [L= bis(2,4-dimethyldipyrrin-3-yl) methane][J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(43):21958-21965. |
| APA | Li, Wei.,Wang, Yi-Bo.,Yang, Lan-Ying.,Shan, Xu-Feng.,Cai, Xuan.,...&Kiefer, Wolfgang.(2006).Spectroscopic and computational studies on the coordination-driven self- assembly complexes (ZnL)(2) and (NiL)(2) [L= bis(2,4-dimethyldipyrrin-3-yl) methane].JOURNAL OF PHYSICAL CHEMISTRY B,110(43),21958-21965. |
| MLA | Li, Wei,et al."Spectroscopic and computational studies on the coordination-driven self- assembly complexes (ZnL)(2) and (NiL)(2) [L= bis(2,4-dimethyldipyrrin-3-yl) methane]".JOURNAL OF PHYSICAL CHEMISTRY B 110.43(2006):21958-21965. |
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来源：化学研究所
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