Investigation of carbon‐13 nuclear magnetic resonance spectra‐structure correlation based on novel atomic distance‐edge (ADE) vector
Shu‐Shen Liu, Cao Chen‐Zhong, Zhiliang Li · Chinese Journal of Chemistry · 1998
Abstract A set of novel graph‐theoretical parameters, called the atomic distance‐edge (ADE) vector, was developed. Baaed on the connecting C‐C bond number between central carbon atom and the other ones, various carbon atoms of alkanes were classified as four types, i.e., type 1, 2, 3 and 4 for primary, secondary, ternary and quaternary carbon, respectively; and then four regression equations were obtained to link carbon‐13 chemical shift (CS) of each type of atoms. Furthermore, these regression models were used to predict the carbon‐13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.