The Nature of Molecular Recognition: Examples from Host/Guest Chemistry
What is molecular recognition? It is the fact that molecular hosts bind more tightly to certain “guest” molecules than others. What is the physical basis for it? There are two possible sources for this — covalent, where certain guests have the appropriate groups to form stronger covalent chemical bonds with the host than do others; or non-covalent, where the stronger binding of certain guests to the host is due to a combination of electrostatic and van der Waals interactions between host and guest and differential internal strain. The focus on this review is mainly on our work in non-covalent molecular recognition of organic hosts by small neutral and ionic molecular guests from 1982-present. This enables us to give an historical perspective on the evolution of computational techniques as well as describing the increase in our understanding of molecular recognition.
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