… continued from T8

The second step of a rational planning of syntheses is the design of feasible synthesis routes. Modeling such routes requires highly accurate computations for realistic thermodynamic conditions. Faced with the multitude of suitable starting materials and conditions and subsequent synthesis routes, such a beginning-to-end simulation of a realistic synthesis is usually beyond our current ca¬pabilities. Thus, we have not seriously pursued such a deductive approach; instead we have at¬tempted, to reproduce the "computational annealing" employed during our structure predictions in the experiment. Educts generated via vapor deposition methods that are disperse on an atomic level are found to react to well-crystallized products with surprisingly low activation energies (even below room temperature). However, even this technique does not yet provide the possibility to selectively synthesize a specific (predicted) solid compound. For this final step, modeling and experimental control of nucleation processes will be the key ingredient.

• Martin Jansen: A Concept for Synthesis Planning in Solid State Chemistry,
  Angew. Chem. Int. Ed. 41 (2002) 3746-66
• M. Jansen and J. C. Schön: „Design“ in Chemical Synthesis – An Illusion?
  Angew. Chem. Int. Ed. 45 (2006) 3406 – 3412
• C. Schön, M. Jansen: First Step Towards Planning of Syntheses in Solid-State Chemistry:
  Determination of Promising Structure Candidates by Global Optimization,
  Angew. Chem. Int. Ed. 35 (1996) 1286 – 1304