Quantum Mechanics and Molecular Mechanics Studies of Host-Guest Stabilization and Reactivity in Cyclodextrin Nanocavities

This chapter provides a review of the previous work done to theoretically analyze and understand the host-CD interactions and to study the chemical (and photochemical) reactivity inside the CD Cavities. The use of quantum electronic methods to study host-guest CD complexes is discussed. Analysis is provided on the use of more sophisticated quantum methods to the macro molecular systems, such as host-guest complexes. The chapter also covers the recent experimental progress that allows the study of chemical processes at the molecular level using real-time sensors. The calculations used in the analysis and experimental results are given in the chapter. The processes are explained through the use of illustrations and figures, including graphs. © 2006 Elsevier B.V. All rights reserved.