Topological scheme for empirical estimation of13C NMR chemical shifts in polybromoalkanes

Article abstract of DOI:10.1007/BF00952626

1. For the first time, an empirical scheme has been proposed for estimating the chemical shift of carbon atoms in polybromoalkanes (including bromomethanes) with an error of ±1 ppm - a scheme based on the simplest topological indicators of a molecular graph and readily accessible algorithmization. 2. It has been shown that the plane graph model gives the best agreement between calculated and experimental values of the chemical shift of carbon atoms in the case of polysubstituted alkanes with a large number of equally probably conformations.