It is well recognized that NMR chemical shift is fully determined by the electronic structure of species under study. It should thus be easy to relate the chemical shift to bonding properties and eventually to chemical reactivity or other properties. However, this is not so obvious. For instance, it is well recognized that there is no relationship between the chemical shift and the charge of the active nuclei. In contrast the chemical shift anisotropy represented by the shielding tensor can be related to an orbital description at the active nuclei. This leads to interesting insight into the molecular systems. Following our initial study of metal-bonded-13 carbon-chemical shift (1), we have engaged into the study of other nuclei and other bonding situations (2), some work being still in progress. They will be presented.

Computational analysis of NMR chemical shift: Relationship to bonding

ACS Fall 2021

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