Andrew Maloney

Project: Packing Energy Calculations for Analysis of Interactions in Polymorphic Systems and High-Pressure Crystal Structures Project keywords: high-pressure, x-ray, diffraction, central facilities, PIXEL method Address: Room 85 School of Chemistry Joseph Black Building King's Buildings West Mains Road Edinburgh EH9 3JJ Email: s0674007 *at* sms.ed.ac.uk Phone: +44 131 650 4804

Project details

The energies of interactions between molecules in the solid state are what really determine crystal packing motifs. By using the PIXEL method, these energies can be calculated. The research will fall into two main areas:

1. Comparison of Methods for the Calculation of Intermolecular Energies Some discrepancies arise between the PIXEL method and other calculation methods for particular interactions. This part of the project will concentrate on comparing these different interactions with the PIXEL method to ascertain how or whether the PIXEL calculations should be modified to deal with these discrepancies.

2. Application of the PIXEL Method to Study Various Crystal Systems Once modified as above, the PIXEL method will be used to study transition metal complexes, pressure-induced phase transitions in high Z’ crystal structures, and non-hydrogen bonding interactions.