Automatic assignment of 13C NMR signals based on the Karplus-Pople equation

Abstract

A modified version of the method of automatic assignment of 13C NMR spectra, based on the Karplus-Pople equation is applied to six substituted benzenes. The results are the same as in the case of simple 13C chemical shift/charge density linear relationship previously used: -XR substituted aryls (XO, RH, CH 3, CH 2CH 2OH) yield good correlation and correct automatic assignment, while -CH 2CH 2Y substituents (YH, OH, NH 2) yield poor correlation and incorrect assignment.