Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study

Molecular mechanics techniques and the use of atomic force fields have been used to calculate the energy of the system zeolite + structure directing agent (SDA), as well as the different energetic terms with their respective weights in deciding the final zeolite synthesis product. A new SDA has been found that discriminates energetically between two closely related zeolitic structures, ISV and BEC, that strongly compete during the crystallization process. The subsequent synthesis experiments with this new SDA led to the selective formation of ISV, thus supporting the predictions made by the computational chemistry calculations.