Theoretical investigations of the structures and electronic spectra of Zn(II) and Ni(II) complexes with cyclohexylamine-N-dithiocarbamate
文献类型：期刊论文
| 作者 | Yu, Xiaohan1; Wang, Na1; He, Hongqing2 ; Wang, Li1
|
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2014-03-25 |
| 卷号 | 122页码:283-287 |
| 关键词 | TD-DFT Spectroscopy Zn(II) complex Ni(II) complex Cyclohexylamine-N-dithiocarbamate |
| 英文摘要 | The ground-state structures of two ligands cyclohexylamine-N-dithiocarbamate (L) and PPh3 and four complexes [Zn(L)(2)] (A), [Ni(L)(2)] (B), [Zn(L)(2)PPh3] (C), and [Ni(L)(2)PPh3] (D) are optimized by M06, B3LYP, and B3PW91 methods with the same mixed basis set. As compared with the experimental data of other complexes containing the Ni-P bond, the result obtained by M06/6-31+G(d)-LANL2DZ method is finally regarded as accurate and reliable for this project. Based on the optimized geometries, the compositions of molecular orbitals are analyzed and the absorption spectra are simulated. When one more ligand PPh3 is coordinated, the lowest-lying transition energy presents red-shift: while it shows blue-shift when the metal coordination center change from Ni to Zn with the same ligands. The detailed transition characters related with the absorption spectrum are assigned. In all the key transitions, it is hard to find the contribution from Zn atom. On the contrary, the d orbital of Ni atom contributes a lot for the HOMO and LUMO of complexes B and D. Consequently, the transition characters of Zn(II) and Ni(II) complexes are different. (C) 2013 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 ; EXCITATION-ENERGIES ; ELEMENTS ; APPROXIMATION ; MACROCYCLES ; THERMOCHEMISTRY ; CRYPTANDS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000332438300038 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1422]  |
| 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 | Yu, Xiaohan,Wang, Na,He, Hongqing,et al. Theoretical investigations of the structures and electronic spectra of Zn(II) and Ni(II) complexes with cyclohexylamine-N-dithiocarbamate[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2014,122:283-287. |
| APA | Yu, Xiaohan,Wang, Na,He, Hongqing,&Wang, Li.(2014).Theoretical investigations of the structures and electronic spectra of Zn(II) and Ni(II) complexes with cyclohexylamine-N-dithiocarbamate.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,122,283-287. |
| MLA | Yu, Xiaohan,et al."Theoretical investigations of the structures and electronic spectra of Zn(II) and Ni(II) complexes with cyclohexylamine-N-dithiocarbamate".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 122(2014):283-287. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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