Electrostatics in chemistry
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In this part we have provided an introduction to some simple models useful for investigation of weak-intermolecular complexation. Out of these, an electrostatics-based model EPIC, which is quite reliable for reproducingab initio quality results is discussed in detail. The application of the methodology for understating the hydration of a few small molecules is described. The simplicity and reliability suggest applications to more complex supramolecular systems. The cooperative-electrostatics in the hydration process brought out by EPIC has already been applied in exploring the hydration of crown ethers. In view of its success in predicting the structure and energies of supramolecular assemblies quite well, it may be expected that electrostatics-based models would play a significant role in studying aggregates of molecules.
KeywordsInteraction Energy Cyclopropane Crown Ether Point Charge HCHO
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