Investigation on quantitative relationship between chemical shift of carbon‐13 nuclear magnetic resonance spectra and molecular topological structure based on a novel atomic distance–edge vector (ADEV)

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AbstractA set of novel graph theoretical parameters, called the atomic distance–edge vector (ADEV), was developed in our laboratories. A regression equation linking the carbon‐13 chemical shift (CS) to an ADEV containing 16 descriptor variables of various chemically non‐equivalent carbon atoms in a molecule was obtained using multiple linear regression (MLR). The regression model was used to predict the carbon‐13 nuclear magnetic resonance (13C NMR) spectra of unknown alkanes. It was found that the estimated CS values were in good agreement with the experimental CS values. Copyright © 2001 John Wiley & Sons, Ltd.