Publications [#231874] of David N. Beratan

Chapter in Book
  1. Beratan, DN; Kondru, RK; Wipf, P, Optical activity: From structure - Function to structure prediction, ACS Symposium Series, vol. 810 (2002), pp. 104-118(J. Hicks, editor.) .

    Optical rotation is easily measured and provides a comprehensive probe of molecular dissymmetry. Reliable calculations of optical rotation angles are now accessible for organic molecules. These calculations have allowed us to establish new computational approaches to assign the absolute stereochemistry of complex natural products. These methods also allow us to pinpoint chemical group contributions to optical rotation, resulting in assignment of how particular dissymmetric structural elements influence the sign and the magnitude of optical rotations. This chapter reviews our recent developments in computing optical rotation angles for natural products, in using this data to assign absolute stereochemistry, and in establishing structure-property relations for rotation angles.