Structure and Morphology of Indole Analogue Crystals.

ABSTRACT: Indole and six simple analogues were crystallized in different environments to study the crystal habit changes. All crystal structures were determined by X-ray diffraction experiments. Lattice energies based on DFT-D3 periodic calculations and framework analysis were used to define the most important intermolecular interactions in the crystal structures: N-H···π (-28 kJ/mol), hydrogen bonds (-34 kJ/mol), π···π stacking interactions (-18 kJ/mol), and dipole-dipole (-18 kJ/mol). As morphology is an important feature in many industrial applications, such as photovoltaic cells, electronic devices, and drug discovery, we predicted the crystal morphology of selected crystals using the BFDH and AE models. Facet character depends on the orientation of the molecules at the surface and is therefore

SUBMITTER: Pisarek J 

PROVIDER: S-EPMC7376690 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature