中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
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
DOI10.1021/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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