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Experimental X-ray charge densities from low-temperature data are used in the evaluation of the intermolecular interactions and lattice energies of crystals of glycylglycine, dl-histidine, and dl-proline. The X-ray analysis leads to a set of atom-centered distributed multipoles, from which electrostatic interactions are calculated. Nonempirical exp-6 atom−atom potentials are used to calculate the smaller contributions of van der Waals interactions. For comparison, parallel theoretical calculations are performed on the molecular dimers (B3LYP) and the periodic crystals (Periodic Hartree−Fock, PHF). The dimer interactions show good agreement with experimental values, except for the strongest interactions in the glycylglycine crystal. The experimental charge density results correlate well with those based on the PHF calculations, but quantitative agreement for the interaction energies is only obtained after application of a scaling factor of ∼0.76 to the PHF values. The discrepancy is attributed to the well-...

the journal of physical chemistry b

Use of X-ray Charge Densities in the Calculation of Intermolecular Interactions and Lattice Energies: Application to Glycylglycine,<scp>dl</scp>-Histidine, and<scp>dl</scp>-Proline and Comparison with Theory

Use of X-ray Charge Densities in the Calculation of Intermolecular Interactions and Lattice Energies: Application to Glycylglycine,dl-Histidine, anddl-Proline and Comparison with Theory