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

A set of novel graph theoretical parameters, called the atomic distance-edg e vector (ADEV), was developed in our laboratories. A regression equation l inking the carbon-13 chemical shift (CS) to an ADEV containing 16 descripto r 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 (C-13 NMR) spe ctra of unknown alkanes. It was found that the estimated CS values were in good agreement with the experimental CS values. Copyright (C) 2001 John Wil ey & Sons, Ltd.