A Simple Way to Predict the Products of Topochemical Photoreactions on the Basis of Force Field Calculations

Abstract

Not only topochemically allowed, but also the topochemically forbidden products that are partly formed on the photodimerization of crystalline butenolides 1 can be qualitatively correctly predicted with the modified Cohen model presented here. Thus the way is clear for the application of standardized molecular-modeling procedures to problems in organic solid state chemistry.