Spectroscopic properties of N-1,N-5-bis[pyridine-2-methylene]-thiocarbohydrazone and its corresponding zinc (II) and nickel (II) metal complexes: A DFT and TD-DFT study
文献类型：期刊论文
| 作者 | Wang, Li1; Yu, Xiaohan1; Zhao, Jianxiang1; Zhang, Yanxin1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2013-07-01 |
| 卷号 | 175页码:174-182 |
| 关键词 | TD-DFT Spectroscopy Zn (II) complex Ni (II) complex N-1 N-5-bis[pyridine-2-methylene]-thiocarbohydrazone |
| 英文摘要 | To elucidate the structure information and spectroscopic properties, the ground structures of N-1,N-5-bis[pyridine-2-methylene]-thiocarbohydrazone ligand (L) and their corresponding Zn (II) complex ((H2L)ZnCl2) (A) and Ni (II) complex ((H2L)NiCl2) (B) are optimized at the M06 method. Two conformers, i.e., cis- or trans-, are considered for every species. The ligand presents almost planar structure; while two metal complexes show distorted tetrahedral structure. Subsequently, the spectroscopic properties are calculated using time-dependent density functional theory (TD-DFT) with the polarized continuum model (PCM). For the ligand L, all UV-vis absorption peaks are originated from (p, pi) -> pi* with a character of intraligand charge-transfer (ILCT). With respect to complex A ((H2L)ZnCl2), the lowest-energy absorption peak is correlated with HOMO -> LUMO transition, which is ascribed to (p, pi) -> pi* with a mixed ligand-ligand charge-transfer and intraligand charge-transfer (LL/ILCT) character. Compared with complex A, the maximum absorption wavelength of complex B ((H2L)NiCl2) exhibits red shift. (c) 2013 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 ; BASIS-SETS ; ANTIMICROBIAL ACTIVITY ; EXCITATION-ENERGIES ; SCHIFF-BASES ; DNA ; ELEMENTS ; BINDING |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000321480100028 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/868]  |
| 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 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,Yu, Xiaohan,Zhao, Jianxiang,et al. Spectroscopic properties of N-1,N-5-bis[pyridine-2-methylene]-thiocarbohydrazone and its corresponding zinc (II) and nickel (II) metal complexes: A DFT and TD-DFT study[J]. SYNTHETIC METALS,2013,175:174-182. |
| APA | Wang, Li,Yu, Xiaohan,Zhao, Jianxiang,Zhang, Yanxin,He, Hongqing,&Zhang, Jinglai.(2013).Spectroscopic properties of N-1,N-5-bis[pyridine-2-methylene]-thiocarbohydrazone and its corresponding zinc (II) and nickel (II) metal complexes: A DFT and TD-DFT study.SYNTHETIC METALS,175,174-182. |
| MLA | Wang, Li,et al."Spectroscopic properties of N-1,N-5-bis[pyridine-2-methylene]-thiocarbohydrazone and its corresponding zinc (II) and nickel (II) metal complexes: A DFT and TD-DFT study".SYNTHETIC METALS 175(2013):174-182. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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