In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Stevens will develop a method of saccharide conformational analysis from chiroptical measurements. The calculational model relates saccharide optical rotation to geometry-dependent interactions among bond-localized electronic transitions. The technique will be used in studies of geometry and conformational energy of a variety of saccharides including mannose, agarose, carrageenan, and subsequently extended to include some C-disaccharides. %%% Complex sugars have fundamental biological significance and are also useful in technology because of their physical and chemical properties. The ability to predict such properties by molecular modeling is developing rapidly, but further develop- ment requires guidance by experiment interpreted by advanced theoretical methods. Stevens will develop a procedure for interpreting measurements of the rotation of the plane of polarized light in terms of the geometrical conformation of the sugar molecule responsible for the effect. The experiments can then be more broadly used to evaluate saccharide force fields for use in the modeling procedures.
