ORGN 286 |
| The advances in organic synthesize to achieve novel functional molecules such as the bistable rotaxanes and catenanes by Stoddart and coworkers demonstrate the possiblity of designing functional molecular level systems and the application of these molecular switches to systems such as the colossal dense memories by Heath and Stoddart demonstrate that functional molecular units can be self assembled to form practical devices. This sets the stage for optimizing the properties of such systems by using the recent advances in theoretical and computational chemistry to consider fully first principles (de novo) predictions of the structures, properties, and processes of these nanoscale systems. We will discuss recent advances in methodology with applications to such topics as: • Switching properties of self assembled monolayers of rotaxanes and catenanes on electrode surfaces • Predictions of three color nanoelectronic switches based on first principles predictions • DNA based switches and motors; comparison of structures and properties from theory with experiment. • Application of the ReaxFF reactive force field and QM methods to determine the structures if electrodes applied to arrays of these molecular switches |
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Chemistry of the Mechanical Bond and Beyond
8:00 AM-12:00 PM, Monday, August 20, 2007 BCEC -- 253 A/B/C, Oral
Division of Organic Chemistry |