A New Graphical Model for Proton NMR (De)shielding over a Carbon-Carbon Double Bond to Replace the Shielding Cone Model

International Journal of Molecular Sciences

Ned H. Martin¹ 

关键词: NMR;    shielding cone;    isotropic shielding;    GIAO-SCF;    GIAO-MP2;    alkenes;   

DOI  :  10.3390/ijms1040084

来源: mdpi

【 摘 要 】

The long-held “shielding cone” model of the through-space NMR shielding effect of a carbon-carbon double bond predicts only the effect of the magnetic anisotropy of the double bond; it ignores other important contributors to the overall shielding. GIAO-SCF and GIAO-MP2 calculations have been performed on a simple model system, methane moved sequentially above ethene or 2-methylpropene. These calculations permit the net NMR shielding surface to be mapped. Based on those results, a new and very different graphical model for predicting the effect of a proton’s position relative to a carbon-carbon double bond on its chemical shift is presented.

【 授权许可】

CC BY   
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