CrystalExplorer

CrystalExplorer analyzes molecular crystal structures to visualize intermolecular interactions and void spaces and to compute quantitative and quantum-mechanical properties relevant to crystal packing and material behavior.

Key Features:

• Decorated Hirshfeld surface and two-dimensional fingerprint: Visualizes the molecular surface decorated with intermolecular interactions and computes two-dimensional fingerprint plots for quantitative assessment of contacts.
• Void Space Visualization: Generates promolecule electron-density isosurfaces to visualize voids, assess packing efficiency, and identify potential sites for guest molecule accommodation or diffusion pathways.
• Quantitative Intermolecular Interaction Analysis: Calculates and rapidly visualizes quantitative intermolecular interactions for studying crystal packing phenomena and predicting material properties.
• Integration with quantum-mechanical software (CrystalExplorer21): Interfaces with Gaussian and NWChem to calculate quantum-mechanical properties of molecules within the crystal environment.

Scientific Applications:

• Materials science: Analysis of crystal packing and prediction of material properties based on intermolecular interactions and void characterization.
• Chemistry: Structural analysis of molecular crystals and incorporation of quantum-mechanical molecular properties into electronic-structure interpretation.
• Pharmacology: Assessment of voids and intermolecular interactions relevant to guest molecule accommodation and solid-form behavior.

Methodology:

Visualization of decorated Hirshfeld surfaces and two-dimensional fingerprint plots; generation of promolecule electron-density isosurfaces; calculation and rapid visualization of quantitative intermolecular interactions; interfacing with Gaussian and NWChem for quantum-mechanical property calculations.