Supramolecular Chemistry In Silico |
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Authors: | Rosemary Sheehan |
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Affiliation: | School of Pharmacy and Biomolecular Sciences, University of Brighton , Cockcroft Building, Moulsecoomb, Brighton, BN2 4GJ, UK |
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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. |
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Keywords: | Supramolecular complexes Computational chemistry Macrocycles Molecular simulation |
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