Electrostatic Potential from High-Resolution X-Ray Diffraction. Application to a Pseudo-Peptide Molecule

Abstract

The calculation of the electrostatic potential of a molecule removed from the crystal lattice is derived from the parameters obtained by a kappa refinement and by a Hansen-Coppens electron density model. These calculations in direct space are applied to N-acetyl-α, β-dehydrophenylalanine; deformation potentials calculated by Fourier transformation are compared to those obtained in direct space. © 1993, Walter de Gruyter. All rights reserved.