Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
文献类型：期刊论文
| 作者 | Wang, Li1; Zhang, Yanxin1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2013-03-01 |
| 卷号 | 167页码:51-63 |
| 关键词 | TD-DFT Spectroscopy Pd (II) complexes |
| 英文摘要 | To explore the spectroscopic properties, a series of palladium complexes are investigated theoretically through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Full geometry optimizations of 1-allyl-3-(2-pyridyl)thiourea (APTU) and its corresponding Pd (II) complexes [Pd(APTU)Cl-2] (A), trans-[Pd(APTU)(2)](2+) (B), cis-[Pd(APTU)(2)](2+) (C), together with two thiolic tautomeric APTU-based Pd (II) complex cis-[Pd(APTU)(2)] (D) and trans-[Pd(APTU)(2)] (E) are carried out at the B3LYP, B3PW91, and M06 levels. All of them present slightly distorted square-planar geometries. On the basis of the optimized geometries, the absorption spectra in ethanol are evaluated by using three TD-DFT methods with the PCM model. Experimental absorption spectra are well reproduced by our time-dependent density functional theory calculations. Both UV-vis absorption peaks at 219.64 and 254.80 nm for complex A are mainly attributed to (p,pi,d) -> pi* a mixed character of intraligand charge-transfer (ILCT)/ligand-ligand charge-transfer (LLCT)/metal-ligand charge-transfer (MLCT) transitions. Another weak absorption band of complex A is located at 313.17 nm largely originated from HOMO-6 to LUMO transition. There are two isomers with small energy difference for [Pd(APTU)(2)](2+), i.e., trans-[Pd(APTU)(2)](2+) (B) and cis-[Pd(APTU)(2)](2+) (C). Only when both isomers are considered, four absorption peaks can be obtained, which is in line with the experimental results. The absorption peaks of complexes D and E present obvious red shift that is associated with their lower HOMO-LUMO gap (Delta E vertical bar HOMO-LUMO vertical bar) among five complexes. Differences and similarities in molecular orbitals and electronic transition characters for five complexes are discussed in detail. (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 ; ANTITUMOR-ACTIVITY ; ANTICANCER AGENTS ; BASIS-SETS ; ANTIPROLIFERATIVE ACTIVITY ; THIOUREA DERIVATIVES ; EXCITATION-ENERGIES ; METAL-COMPLEXES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000317889600009 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/980]  |
| 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 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,Zhang, Yanxin,He, Hongqing,et al. Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea[J]. SYNTHETIC METALS,2013,167:51-63. |
| APA | Wang, Li,Zhang, Yanxin,He, Hongqing,&Zhang, Jinglai.(2013).Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea.SYNTHETIC METALS,167,51-63. |
| MLA | Wang, Li,et al."Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea".SYNTHETIC METALS 167(2013):51-63. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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