Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

Peter J. Bygrave, David H. Case, Graeme M. Day
  • Faraday Discussions, June 2014, Royal Society of Chemistry
  • DOI: 10.1039/c3fd00162h

Predicted equilibrium of solid state organic synthesis

What is it about?

We investigate the predictability of the equilibrium of reactions between organic molecules that occur in the solid state. Assuming that the ratio of reactants to products in the equilibrium mixture is determined by the difference in crystal lattice energies, we apply computational methods to predict the crystal structures and their energies of a series of aromatic disulfide molecules whose reactions have been investigated experimentally.

Why is it important?

Current crystal structure prediction methods perform reasonably well in predicting the crystal structures of fairly flexible aromatic disulfides. This is the first published use of our Global Lattice Energy Explorer (GLEE) software for crystal structure prediction. Calculations of the relative lattice energies of reactant and product molecules are found to be a challenge, due to a delicate balance between differences in both intramolecular energy and intermolecular stabilisation.

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The following have contributed to this page: Professor Graeme Day

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