What interactions determine the shapes of molecules? Why is one unexpected isomer more stable relative to more ‘logical' and aesthetically pleasing alternatives? These questions remain interesting, as new molecules are made and assumptions about limitations in chemical bonding are challenged. We ask yet another question. What connections can we identify between structural (isomeric) preferences in molecules and their extended solids? In the Donald lab, our aim is to provide a way in to some of these intriguing fundamental questions. The efficient design of new molecules and materials with desirable properties rely on answers to such basic questions.
We employ a range of theoretical approaches: applying chemical intuition and simple mathematical principles (in pen-and-paper calculations), or reliable computational methods (as available in various ab initio, DFT and other software packages) to tackle problems of interest in structural chemistry across the periodic table.