Electrostatic Potential from High-Resolution X-Ray Diffraction. Application to a Pseudo-Peptide Molecule
Open Access
- 1 February 1993
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 48 (1-2) , 91-98
- https://doi.org/10.1515/zna-1993-1-222
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.Keywords
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