Simulation studies on the role of templating organic molecules in the synthesis of microporous materials: 2. Modelling the electronic interaction between the templating molecules and ZSM-5

Abstract

Several templating organic molecules lead to the synthesis of ZSM-5. In the previous part of this series, we attempted to bring out the common features and amplify the qualities of tetrapropyl ammonium compounds (TPA) which make it best among the lot. Here, we report the interaction of various organic molecules with a suitable cluster model of ZSM-5 framework studied by MNDO calculations. The influence of the nature of the functional group and the alkyl group on the electronic interaction is studied systematically. The orientation of the template and the actual conformation of the ‘template-framework’ complex are decided based on the X-ray crystal structure reports and the MNDO energetics. It has been shown that quantum chemical calculations could be successfully utilized for the generalised description of the importance of several complex interactions which are mutually present.