Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study
文献类型：期刊论文
| 作者 | Wang, Li1; Guo, Jia1; Wen, Jinmiao1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | EUROPEAN PHYSICAL JOURNAL D
 |
| 出版日期 | 2013-11-22 |
| 卷号 | 67期号:11 |
| 英文摘要 | The electronic structures and spectra of a series of nickel (II) complexes, (POCOPR)NiX (X = Br, 1; CN, 2; OSO2CF3, 3; OC(O) CH3, 4; ONO2, 5; C CPh, 6; Br, 7; OSO2CF3, 8; OC(O) CH3, 9; R = Ph, 1-6; i-Pr, 7-9) have been investigated by DFT (Density Functional Theory) and TD-DFT (Time-Dependent Density Functional Theory) methods. Several DFT and TD-DFT functionals are tested in this work to select one with high performance/costs ratio for these complexes. The effect of different primary and secondary ligands on transition characters and absorption peak positions is studied. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Optics ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Optics ; Physics |
| 关键词[WOS] | DIPHOSPHINITO POCOP COMPLEXES ; PCP-PINCER COMPLEXES ; SPECTROSCOPIC PROPERTIES ; ZINC II ; TD-DFT ; THERMOCHEMISTRY ; REACTIVITIES ; ABSORPTION ; PALLADIUM ; CATALYSTS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000327398000004 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/917]  |
| 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, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Li,Guo, Jia,Wen, Jinmiao,et al. Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study[J]. EUROPEAN PHYSICAL JOURNAL D,2013,67(11). |
| APA | Wang, Li,Guo, Jia,Wen, Jinmiao,He, Hongqing,&Zhang, Jinglai.(2013).Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study.EUROPEAN PHYSICAL JOURNAL D,67(11). |
| MLA | Wang, Li,et al."Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study".EUROPEAN PHYSICAL JOURNAL D 67.11(2013). |
入库方式： OAI收割
来源：武汉物理与数学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。