Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios.

ABSTRACT: Hirshfeld surface analysis is a widely used tool for identifying the types of intermolecular contacts that contribute most significantly to crystal packing stabilization. One useful metric for analyzing these contacts is the contact enrichment descriptor, which indicates the types of contacts that are over- or under-represented. In this statistical study, enrichment ratios were combined with electrostatic energy (E_elec) data for a variety of compound families. To compute the electrostatic interaction energy between atoms, charge density models from the ELMAM2 database of multipolar atoms were used. As expected, strong hydrogen bonds such as O/N-H...N and O/N-H...O typically display large enrichment values and have the most negative (i.e. favorable) electrostatic energies. Conver

SUBMITTER: Jelsch C 

PROVIDER: S-EPMC10478513 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature