Substituent effects on electronic structure and spectral property of Zn(II) complexes based on the OONX ligands: DFT and TDDFT theoretical studies
文献类型：期刊论文
| 作者 | Yu, Xiaohan1; Zhang, Yanxin1; Zhang, Jinglai1; He, Hongqing2 ; Wang, Li1
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| 刊名 | JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
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| 出版日期 | 2014 |
| 卷号 | 192页码:7-12 |
| 关键词 | Zn(II) complexes Spectroscopy Substituent effect |
| 英文摘要 | The ground-state geometric structures of three chiral ligands OON1(2-(hydroxyl(pyridine-2-yl)-methyl) methoxyphenol), OON2(2-(1-hydroxy-1-(pyridine-2-yl)ethyl)phenol), and OON3(2-(hydroxyl(phenyl) pyridine-2-yl)methyl)phenol) and three Zn(II) complexes ([trans-R-Zn(OON1)Cl-2] (A), [trans-R-Zn(OON2)Cl-2] (B), and [trans-R-Zn(OON3)Cl-2] (C)) are theoretically investigated by Becke's three-parameter nonlocal-exchange functional with the nonlocal correlation of Lee-Yang-Parr method (B3LYP). Then, the spectra properties are evaluated by time-dependent B3LYP (TD-B3LYP) method with polarized continuum model (PCM) in different media based on the optimized ground-state geometries. The detailed transition characters are assigned for main absorptions, and an absorption peak with high intensity around 190 nm that is not detected in experiment is obtained. Moreover, the effect of different substituents on electronic spectra is explored. The results indicate that the electron-donating substituent group destabilize the energy level of HOMO (the highest occupied molecular orbital) and stabilize the energy level of LUMO (the lowest unoccupied molecular orbital), which leads to the decreased H(HOMO)-L(LUMO) energy gap. Consequently, the lowest-lying transition energy increased in an order of A < B < C, which is consistent with the variation rule of the H-L energy gap. (C) 2014 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Spectroscopy |
| 研究领域[WOS] | Spectroscopy |
| 关键词[WOS] | MOLECULAR-ORBITAL METHODS ; EFFECTIVE CORE POTENTIALS ; DENSITY-FUNCTIONAL THEORY ; BASIS-SETS ; SPECTROSCOPIC PROPERTIES ; EXCITATION-ENERGIES ; PINCER COMPLEXES ; METAL-COMPLEXES ; ZINC II ; TD-DFT |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000335546500003 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1464]  |
| 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, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Xiaohan,Zhang, Yanxin,Zhang, Jinglai,et al. Substituent effects on electronic structure and spectral property of Zn(II) complexes based on the OONX ligands: DFT and TDDFT theoretical studies[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,2014,192:7-12. |
| APA | Yu, Xiaohan,Zhang, Yanxin,Zhang, Jinglai,He, Hongqing,&Wang, Li.(2014).Substituent effects on electronic structure and spectral property of Zn(II) complexes based on the OONX ligands: DFT and TDDFT theoretical studies.JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,192,7-12. |
| MLA | Yu, Xiaohan,et al."Substituent effects on electronic structure and spectral property of Zn(II) complexes based on the OONX ligands: DFT and TDDFT theoretical studies".JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 192(2014):7-12. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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