Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
文献类型：期刊论文
| 作者 | Wang, Li1; Zhang, Yanxin1; Yu, Xiaohan1; He, Hongqing2 ; Zhang, Jinglai1
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| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2012-12-01 |
| 卷号 | 162期号:23页码:2138-2148 |
| 关键词 | TD-DFT Spectroscopy Zn (II) complexes |
| 英文摘要 | The ground structures of pyridinylimine derivatives (L1-a = N-(pyridin-2-ylmethylene)aniline and L1-b = N-1,N-1-(dimethyl-N-4-pyridin-2-ylmethylene)benzene-1,4-diamine) and pyridinylmethylamine derivatives (L2-a = N-(pyridin-2-ylmethyl)aniline and L2-b = N-1,N-1-(dimethyl-N-4-pyridin-2-ylmethy)benzene-1,4-diamine) and their corresponding Zn (II) complexes ([Zn(L1-a)Cl-2] (A), [Zn(L1-b)Cl-2] (B), [Zn(L2-a)Cl-2] (C), and [Zn(L2-b)Cl-2] (D)) are optimized at three DFT levels, i.e., B3LYP, B3PW91, and M06. The spectroscopic properties are calculated using time-dependent density functional theory (TD-DFT) in gas and in solution. The occupied orbitals involved in the transitions have mixed character of the CI atom p orbital and ligand-based pi orbital, while the lowest unoccupied molecular orbital (LUMO) presents pi* orbital character. Two UV-Vis absorption peaks located at 252 and 353 nm are assigned to (p, pi) -> pi* transition with mixed intraligand charge-transfer (ILCT)/ligand-ligand charge-transfer (LLCT) character and pi -> pi* transition with ILCT character for complex A, respectively. With respect to complex B, the absorption bands show red shift with two peaks at 281 and 470 nm with the appearance of an electron-releasing group (-N(CH3)(2)) because the energy gap (Delta E vertical bar HOMO-LUMO vertical bar) is decreased. Red shift phenomenon is also observed between other two complexes C and D. Comparison between theoretical and experimental results for the structures and spectra is discussed in detail. (C) 2012 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology ; Physical Sciences |
| 类目[WOS] | Materials Science, Multidisciplinary ; Physics, Condensed Matter ; Polymer Science |
| 研究领域[WOS] | Materials Science ; Physics ; Polymer Science |
| 关键词[WOS] | MOLECULAR-ORBITAL METHODS ; EFFECTIVE CORE POTENTIALS ; DENSITY-FUNCTIONAL THEORY ; AMYLOID BETA-PEPTIDE ; ALZHEIMERS-DISEASE ; BASIS-SETS ; PARKINSONS-DISEASES ; CORRELATION-ENERGY ; EXCITED-STATES ; ELEMENTS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000313401300024 |
| 公开日期 | 2015-07-14 |
| 版本 | 出版稿 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1556]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Li,Zhang, Yanxin,Yu, Xiaohan,et al. Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives[J]. SYNTHETIC METALS,2012,162(23):2138-2148. |
| APA | Wang, Li,Zhang, Yanxin,Yu, Xiaohan,He, Hongqing,&Zhang, Jinglai.(2012).Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives.SYNTHETIC METALS,162(23),2138-2148. |
| MLA | Wang, Li,et al."Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives".SYNTHETIC METALS 162.23(2012):2138-2148. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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