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Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional Groups

2001; American Chemical Society; Volume: 3; Issue: 24 Linguagem: Inglês

10.1021/ol016500u

1523-7060

Ned H. Martin, Justin D. Brown, Kimberly H. Nance, Henry F. Schaefer, Paul von Ragué Schleyer, Zhixiang Wang, H. Lee Woodcock,

Synthesis and Properties of Aromatic Compounds

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. [structure: see text]