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A set of com putational procedures is described for the analysis of non-bonded forces in crystalline organic compounds. These methods are applied to the photoreactive compound 2-benzyl-5-benzylidene-cyclopentanone (BBCP) and its derivatives. The influence of substituents on the solid-state reactivities and modes of molecular packing is rationalized and an extension of these ideas to the engineering of solids of desired reactivity is outlined.doi:10.1098/rspa.1985.0125 fatcat:x3jx5d2mn5bqhb36ayagwq3zti