The Chemistry of Intermolecular Bonding: Organic Crystals, their Structures and Transformations

Abstract

The rationalization, prediction and control of structure and properties of organic condensed phases - crystals, liquids, mesophases, and solutions - is a frontier problem in chemistry, made difficult by the relative weakness and scarce directional selectivity of intermolecular bonding. A survey is given of the present status of theories of molecular recognition and of methods for the computer simulation of intermolecular interactions. The organic crystalline state is first considered: lattice energies; polymorphism and crystal chirality; the possibility of prediction of crystalline structure from molecular structure. Some account is then given of evolutionary modeling schemes, those involving a full dynamic simulation of the transformations of chemical systems: crystal melting; molecular aggregation from solutions into micelles and nuclei. As a perspective for years to come, it appears that molecular dynamics in the classical approximation with empirical potentials will be the method of choice in organic physical and theoretical chemistry.

molecular simulation - molecular recognition - crystal nucleation - crystal structure prediction

References

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A related technique is called Monte Carlo simulation: phase space is sampled by random changes in molecular positions and momenta, rather than by trajectories. MD has a more appealing kinetic flavor, though.

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