Ab Initio Calculations of Conformational Effects on 13C NMR Spectra of Amorphous Polymers

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 pow...