Location and orientation of pyrrole and acetaldehyde molecules inside siliceous faujasite as predicted by electronic structure calculations

We use computer modelling techniques to study the docking of organic molecules - pyrrole and acetaldehyde inside the super cage of faujasite zeolite. The low-energy binding sites for the organics inside the super cage of faujasite framework were derived from energy minimization procedure. The exact orientation of these molecules inside the super cage were derived from quantum chemical cluster model calculations. The electronic structure of pyrrole and acetaldehyde as well as their adsorption complexes over suitable cluster model of faujasite framework are reported. The configuration of the tetramethylporphyrin formed by the condensation of pyrrole and acetaldehyde is predicted based on the interaction energy, net charges on various atoms and the composition of frontier molecular orbitals.