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

A. Chatterjee, R. Vetrivel, M. Kubo, A. Miyamoto

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2339-2346
Number of pages8
JournalStudies in Surface Science and Catalysis
Volume105 C
Publication statusPublished - 1997 Jan 1

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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