3D Printing of Customizable Molecular Models as a Predictive Tool in Chemistry Summer project with Dr Ben Pilgrim ([email protected]) Since chemical molecules are three dimensional entities, only a limited understanding of a molecule’s properties and behaviour can be gained from simple two-dimensional drawings on paper or attempting to view such a molecule on a two-dimensional screen. Simple molecular modelling kits (such as Molymod®) are unparalleled in their ability to visualise and understand 3D structure and its consequences on reactivity, but typically work on an atom by atom build basis which restricts their applicability to construction of structures below a certain size. 3D printing offers new opportunities for the rapid design and prototyping of larger structural models in a way never possible before. Whilst the developments in 3D printing over recent years have revolutionised many fields of science, their applications in chemistry have so far focussed on the design of bespoke pieces of laboratory equipment or on the development of non-adjustable models. All molecules, and particularly larger ones, display a high degree of conformational flexibility and hence we must develop modelling techniques that incorporate design features into the structures which engender this flexibility. Recently, myself and co-workers have developed several prototype models for this purpose. We have employed design features such as ball and socket joints or embedded magnets, which can be readily included into the mesh of a 3D- printable object. We predict this approach will be particularly useful for the construction of self-assembled structures (where the same simple piece can be printed repeatedly before being assembled into a larger structure afterwards). 3D printing also allows the construction topologically-complex structures impossible to access with normal ‘solid’ objects, such as the three interlinked rings of a cyclic-[3]-catenane (pictured below), or a molecular cage with an encapsulated guest. The student working on this project will learn how to use all necessary programs to generate 3D-printed models, either using data from experimentally-determined crystal structures or from computer-generated structures. The student will be trained in the use of the appropriate computer software to generate the model files for printing (using programs such as PyMOL, Blender, SCiGRESS, Meshmixer, Netfabb and Simplify 3D). They will also be trained on how to use our two FlashForge Creator Pro printers available in the lab, so they are able design a model and realise its construction from start to finish themselves. We will be aiming to publish details of the procedures we have developed, and the knowledge gained from such endeavours, in the near future.