Thermodynamics

Quantum chemical studies on the simultaneous interaction of thiophene and pyridine with ionic liquid

  1. R. Anantharaj,
  2. Tamal Banerjee*

Article first published online: 12 APR 2010

DOI: 10.1002/aic.12281

Issue

AIChE Journal

AIChE Journal

Volume 57, Issue 3, pages 749–764, March 2011

Additional Information

How to Cite

Anantharaj, R. and Banerjee, T. (2011), Quantum chemical studies on the simultaneous interaction of thiophene and pyridine with ionic liquid. AIChE J., 57: 749–764. doi: 10.1002/aic.12281

Author Information

  1. Dept. of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India

*Dept. of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India

Publication History

  1. Issue published online: 12 APR 2010
  2. Article first published online: 12 APR 2010
  3. Accepted manuscript online: 12 APR 2010 12:00AM EST
  4. Manuscript Revised: 26 MAR 2010
  5. Manuscript Received: 4 AUG 2008

Funded by

  • Fast Track Scheme from Department of Science and Technology (DST), Government of India. Grant Number: CLE/P/TB/01

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Keywords:

  • COSMO-RS;
  • Gaussian 03;
  • ionic liquid;
  • thiophene;
  • pyridine;
  • desluphurization

Abstract

The simultaneous interaction of thiophene and pyridine with different ionic liquids:1-butyl-1-methylpyrrolidinium tetrafluoroborate([BPYRO][BF4]),1-butyl-1-methylpyrrolidinium hexafluoro-phosphate ([BPYRO][PF6]), 1-butyl-4-methylpyridinium tetrafluoroborate ([BPY][BF4]), 1-butyl-4-methylpyridinium hexafluorophosphate ([BPY][PF6]) and 1-benzyl-3-methylimidazolium tetrafluoroborate ([BeMIM][BF4]) were investigated using quantum chemical calculations. A three-tier approach comprising of partial charges, interaction energies and sigma profile generation using conductor-like screening model for real solvents (COSMO-RS) was chosen to study the systems. A quantitative attempt based on the CH-π interaction in ionic liquid; thiophene–pyridine complexes gave the interaction energies of ILs in the order: [BPY][BF4] > [BPYRO][PF6] > [BeMIM][BF4] > [BPY][PF6] > [BPYRO][BF4]. An inverse relation was observed between the activity coefficient at infinite dilution predicted via COSMO-RS–based model and interaction energies. The dominance of CH-π interaction was evident from the sigma profiles of ionic liquid together with thiophene and pyridine. © 2010 American Institute of Chemical Engineers AIChE J, 2011

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