Module code: CFS7009-B
To introduce the skills and concepts of crystal engineering and the applications of these to common problem areas. To introduce the theory of molecular mechanics and quantum mechanics as well as various aspects of applied theoretical chemistry. To be able to apply computational chemistry tools to the study of crystalline materials.
Design concepts in organic and inorganic crystal engineering including supramolecular synthons, tectons, intermolecular interactions, co-crystallisation. The theory of crystallisation including nucleation, crystal growth applied to polymorphic, co-crystal and salt systems. Applications of crystal engineering techniques to common problem areas such as chiral resolution, morphology modification, design of multi-component crystals for modification of physicochemical properties.
The core methods of computational chemistry, including visualisation techniques, optimisation methods, molecular mechanics, molecular dynamics and Monte Carlo modelling, perturbation calculations, conformational analysis, ab initio and semi-empirical quantum mechanics.
Use of computational chemistry software to study the structures and properties of both molecular species (organic and organometallic systems) and crystalline materials. Areas covered include solid state modelling, polymorphism, crystal morphology prediction and control, surface interactions, co-crystallisation, isostructurality, crystal structure determination / solution / prediction. The use of crystal structure databases for data mining for the design of new materials.