| Abstract: | The calculations of the magnetic susceptibility (χ) of the selected derivatives of cellulose have been performed using the localized molecular orbitals with the basis set of Gaussian functions. The advantages of the variational procedure in the framework of the approximation of the additivity of the localized molecular fragments for the evaluation of the magnetic susceptibility and nuclear magnetic shielding (σ) and the comparison with the NMR of high-resolution data have been discussed. Theoretical values for χ of the 50 sizable organic molecules have been presented. © 1992 John Wiley & Sons, Inc. |
