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

doi:10.1021/acs.jpca.7b08328

	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
	Yi, J; Yang, WH; Sun, WH; Nomura, K; Hada, M
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	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
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000417228800010
内容类型	期刊论文
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.