In NMR, it is well-known that the chemical shift conveys structural informa tion, e. g. a carbonyl carbon will have a resonance frequency appreciably dif ferent from a methyl carbon, etc. The relation between structure and chemical shift is mostly established by empirical rules on the basis of prior experience. It is only quite recently that the advent of both comparatively cheap comput ing power and novel quantum chemistry approaches have provided feasible routes to calculate the chemical shift at the ab initio level for molecules of reasonable size. This raises the question whether...
In NMR, it is well-known that the chemical shift conveys structural informa tion, e. g. a carbonyl carbon will have a resonance frequency appreciably ...
