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Journal of Structural Chemistry

, Volume 60, Issue 6, pp 1008–1018 | Cite as

Geometry, Tautomerism, and Noncovalent Interaction of Bentiromide with a Carbon-Nanotube and γ-Fe2O3 Nanoparticles: A Quantum Mechanical Study

  • R. Tanhaei
  • S. Ali BeyramabadiEmail author
  • H. Behmadi
Article
  • 7 Downloads

Abstract

A doctor can find out how pancreas is working using bentiromide. This drug can exist as six possible tautomers. Herein, by density functional theory (DFT) and handling the solvent effects with the polarizable continuum model (PCM), the mechanism of its tautomerization, energies, and structural parameters of the tautomers are investigated. Also, the natural bond orbital analysis (NBO) is used for exploring the frontier molecular orbitals. The most stable tautomer of bentiromide has three carbonyl groups in its structure. The amount of other tautomers is negligible in the aqueous solution. The non-covalent interactions of the most stable tautomer of bentiromide with an armchair (5,5) single-wall carbon nanotube and a γ-Fe2O3 nanoparticle are explored. In each case, three possible forms are optimized. Their most stable form is determined. The intermolecular H bonds have a critical role in the energy behavior of the interaction between bentiromide and the γ-Fe2O3 nanoparticle.

Keywords

bentiromide drug DFT tautomerization γ-Fe2O3 nanoparticle carbon nanotube 

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Notes

Acknowledgments

We gratefully acknowledge Dr. Ali Morsali (Associate Professor in Islamic Azad University, Mashhad Branch) for his kind cooperation in this research.

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Copyright information

© Pleiades Publishing, Inc. 2019

Authors and Affiliations

  1. 1.Department of Chemistry, Mashhad BranchIslamic Azad UniversityMashhadIran

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