The effect of nature and number of alkyl groups in tetraalkyl ammonium cations acting as templates during the synthesis of ZSM-5

Computer simulation studies have been applied to investigate the effect of alkyl groups in the structure directing property of the tetraalkyl ammonium cations (TAA) acting as templates during the synthesis of ZSM-5. The interaction between the model compounds has been studied to mimic the alkyl groups of the template molecule and the ZSM-5 framework as the nature and number of alkyl groups vary. Different cluster models were considered to study the extent of interaction with model compounds. The results of MNDO calculations show that the efficiency of TAA as template is dependent on the number and nature of alkyl groups present in them. The procedures used can successfully identify optimum templates for a given host and have applications in the synthesis of new microporous materials.