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Dream : Faculty : Material Design : Karl Sohlberg
Karl Sohlberg
Assistant Professor and Dupont Young Professor of Chemistry
Design tools for mechanical molecular devices
To accelerate the commercialization of nano-machines, a process equivalent to design engineering is needed. The long-term goal of this research program is to elucidate the fundamental science behind the function of nano-mechanical systems by applying new theoretical and computational schemes. For example, we investigated a switchable rotaxane system with redox-dependant bi-stability. Analysis of representative structures revealed that the redox-switchable change in site preference for the binding of the ring component on the rotaxane shaft arises from additional inter-component hydrogen bonding in the doublet state which in turn is facilitated by coiling of the shaft (Fig. 11).
To address the general problem of reliably computing intermolecular interaction energies, we employ a technique that capitalizes on approximate mutual cancellation of errors. A novel statistical procedure then allows us to place theoretical confidences on our results, a rarity in computational chemistry. In addition to the practical value of assigning chromatographic peaks, it is anticipated that comparison of representative structures of the enantiomer omplexes will provide important insights into the fundamentals of molecular recognition.
Example REU Project: REU participants will be involved in studies of modeling molecular recognition in host/guest systems. Calculations such as these are an ideal training ground for undergraduates. Students who participate in this research project will gain an in-depth knowledge of molecular recognition, become efficient users one or more “standard” computational chemistry codes, (experience highly coveted by commercial employers) and develop skills with statistical analysis.
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