Analysis of the origin of through-space proton NMR deshielding by selected organic functional groups

作者：Martin NH^*; Brown JD; Nance KH; Schaefer HF; Schleyer PV; Wang ZX; Woodcock HL

来源：Organic Letters, 2001, 3(24): 3823-3826.

DOI：10.1021/ol016500u

[GRAPHICS]
GIAO-HF and IGLO-DFT computations of isotropic magnetic shieldings were used to map the NMR shielding environments of small molecules exemplifying selected organic functional groups. Two different probes were employed: a methane molecule and NICS (nucleus-independent chemical shifts) based on computed absolute isotropic shieldings. The reason for the different results obtained using these two probes is perturbation of the wave function by the proximity of methane to the pi bond, as analyzed by the localized orbital contributions to the shieldings.

• 出版日期2001-11-29