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)

Abstract

A 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.