Supramolecular Chemistry In Silico

Abstract

Computational protocols capable of modelling supramolecular complexes have been evaluated. The complexation of cations by crown ethers and quaternary ammonium ions by an oxacalix[3]arene are presented as examples. In the latter case reliable qualitative results were obtained using the semi-empirical PM3 method where guest LUMO and electrostatic potential energies have been shown to correlate with experimental binding data. The optimal method for more accurate results combines semi-empirical equilibrium geometry and property calculations with single point energy calculations at the HF/6–31G* or BP/6–31G* quantum mechanical level.

Keywords:

• Supramolecular complexes
• Computational chemistry
• Macrocycles
• Molecular simulation

Acknowledgements

RS thanks the EPSRC for a DTA studentship and the University of Brighton for use of software.