Development of a knowledge-based potential for crystals of small organic molecules: Calculation of energy surfaces for C=0 center dot center dot center dot H-N hydrogen bonds

This paper describes the derivation of a Knowledge-Based Potential for inte rmolecular interactions from the statistical information stored in the Camb ridge Structural Database. We develop a statistical mechanical method that relates the occurrences of intermolecular contacts in the database to their energies. Our approach allows us to quantify (in the form of energy) the g eometrical preferences of interactions. We use our method to construct ener gy maps for a hydrogen bond between carbonyl oxygen and amino hydrogen. Our results demonstrate high orientational selectivity of this type of hydroge n bonding.