Conformational polymorphism: intra- and intermolecular energetics
Thermodynamics governs the relative stability of crystal forms. The energetics are a compromise between intra- and intermolecular interactions. This chapter deals first with the former, including a discussion of the connection between molecular shape (conformation) and energetic, and methods for computationally estimating both energy differences and absolute thermodynamic quantities. This is followed by a similar discussion for intermolecular interactions. These principles are then applied to the phenomenon of conformational polymorphism, wherein a molecule can adopt different conformations in different crystal structures. Some examples of the treatment of conformational polymorphs are given. The chapter concludes with a discussion of the state-of-the-art computational prediction of crystal structures, in particular of the possible existence of polymorphs of a given molecular material.
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