Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses
文献类型：期刊论文
| 作者 | Yi, J; Yang, WH; Sun, WH ; Nomura, K; Hada, M
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017-11-30 |
| 卷号 | 121期号:47页码:9099-9105 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.7b08328 |
| 英文摘要 | The NMR chemical shifts of vanadium (V-51) in (imido)vanadium-(V) dichloride complexes with imidazolin-2-iminato and imidazolidin-2-iminato ligands were calculated by the density functional theory (DFT) method with GIAO. The calculated V-51 NMR chemical shifts were analyzed by the multiple linear regression (MLR) analysis (MLRA) method with a series of calculated molecular properties. Some of calculated NMR chemical shifts were incorrect using the optimized molecular geometries of the X-ray structures. After the global minimum geometries of all of the molecules were determined, the trend of the observed chemical shifts was well reproduced by the present DFT method. The MLRA method was performed to investigate the correlation between the V-51 NMR chemical shift and the natural charge, band energy gap, and Wiberg bond index of the V=N bond. The V-51 NMR chemical shifts obtained with the present MLR model were well reproduced with a correlation coefficient of 0.97. |
| 语种 | 英语 |
| WOS记录号 | WOS:000417228800010 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41980]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 作者单位 | Hada, M (reprint author), Tokyo Metropolitan Univ, Dept Chem, Minami Osawa 1-1, Hachioji, Tokyo 1920397, Japan. |
| 推荐引用方式 GB/T 7714 | Yi, J,Yang, WH,Sun, WH,et al. Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(47):9099-9105. |
| APA | Yi, J,Yang, WH,Sun, WH,Nomura, K,&Hada, M.(2017).Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses.JOURNAL OF PHYSICAL CHEMISTRY A,121(47),9099-9105. |
| MLA | Yi, J,et al."Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses".JOURNAL OF PHYSICAL CHEMISTRY A 121.47(2017):9099-9105. |
入库方式： OAI收割
来源：化学研究所
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