Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexes

CORC > 厦门大学 > 物理技术－已发表论文

	Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexes
	Zhang, J. ; Cai, S. H. ; Chen, Z. ; Cai SH(蔡淑惠)
刊名	http://dx.doi.org/10.1002/mrc.2438
	2009-08
关键词	DENSITY-FUNCTIONAL THEORY MAGNETIC SHIELDING CONSTANTS ALKALI-METAL FLUORIDES SOLID-STATE NMR SPECTROSCOPIC PROPERTIES GAS-PHASE F-19 SPECTRA (CF3)(3)BCO COMPUTATION
英文摘要	Tris(trifluoromethyl) boron complexes have unusual properties and may find applications in many fields of chemistry, biology, and physics. To gain insight into their NMR properties, the isotropic (11)B, (13)C, and (19)F NMR chemical shifts of a series of tris(trifluoromethyl)boron complexes were systematically studied using the gauge-included atomic orbitals (GIAO) method at the levels of B3LYP/6-31 +G(d,p)//B3LYP/6-31G* and B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p). Solvent effects were taken into account by polarizable continuum models (PCM). The calculated results were compared with the experimental values. The reason that the structurally inequivalent fluorine atoms in a specific species give a same chemical shift in experimental measurements is attributed to the fast rotation of CF(3) group around the B-C(F(3)) bond because of the low energy barrier. The calculated (11)B, (13)C(F(3)), and (19)F chemical shifts are in good agreement with the experimental measurements, while the deviations of calculated (13)C(X, X = O, N) chemical shifts are slightly large. For the latter, the average absolute deviations of the results from B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) are smaller than those from B3LYP/6-31 +G(d,p)//B3LYP/6-31G*, and the inclusion of PCM reduces the deviation values. The calculated (19)F and (11)B chemical shieldings of (CF(3))(3)BCO are greatly dependent on the optimized structures, while the influence of structural parameters on the calculated (13)C chemical shieldings is minor. Copyright (C) 2009 John Wiley & Sons, Ltd.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/69840]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Zhang, J.,Cai, S. H.,Chen, Z.,et al. Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexes[J]. http://dx.doi.org/10.1002/mrc.2438,2009.
APA	Zhang, J.,Cai, S. H.,Chen, Z.,&蔡淑惠.(2009).Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexes.http://dx.doi.org/10.1002/mrc.2438.
MLA	Zhang, J.,et al."Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexes".http://dx.doi.org/10.1002/mrc.2438 (2009).