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...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.展开更多
文摘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.
